Skocz do pozycji: 1.

Tytuł:

Discovery of Novel Noncovalent KRAS G12D Inhibitors through Structure-Based Virtual Screening and Molecular Dynamics Simulations.

Autorzy:

Du Z; State Key Laboratory of Quality Research in Chinese Medicine, Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, Macau Institute for Applied Research in Medicine and Health, Faculty of Chinese Medicine, Macau University of Science and Technology, Macao 999078, China.; Teaching and Research Department of Public Medical Courses, School of Nursing, Guangzhou Xinhua University, Guangzhou 510520, China.
Tu G; State Key Laboratory of Quality Research in Chinese Medicine, Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, Macau Institute for Applied Research in Medicine and Health, Faculty of Chinese Medicine, Macau University of Science and Technology, Macao 999078, China.
Gong Y; State Key Laboratory of Quality Research in Chinese Medicine, Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, Macau Institute for Applied Research in Medicine and Health, Faculty of Chinese Medicine, Macau University of Science and Technology, Macao 999078, China.
Fu X; State Key Laboratory of Quality Research in Chinese Medicine, Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, Macau Institute for Applied Research in Medicine and Health, Faculty of Chinese Medicine, Macau University of Science and Technology, Macao 999078, China.
Wu Q; State Key Laboratory of Quality Research in Chinese Medicine, Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, Macau Institute for Applied Research in Medicine and Health, Faculty of Chinese Medicine, Macau University of Science and Technology, Macao 999078, China.
Long G; School of Materials Science and Engineering, National Institute for Advanced Materials, Renewable Energy Conversion and Storage Center (RECAST), Nankai University, Tianjin 300350, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Mar 10; Vol. 29 (6). Date of Electronic Publication: 2024 Mar 10.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Neoplasms*
Humans ; Proto-Oncogene Proteins p21(ras)/genetics ; Molecular Docking Simulation ; Mutation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 2.

Tytuł:

Molecular Dynamics Simulations of Claudin-10a and -10b Ion Channels: With Similar Architecture, Different Pore Linings Determine the Opposite Charge Selectivity.

Autorzy:

Nagarajan SK; Clinical Physiology/Nutritional Medicine, Department of Gastroenterology, Rheumatology and Infectious Diseases, Charité-Universitätsmedizin Berlin, Corporate Member of Freie Universität Berlin and Humboldt-Universität zu Berlin, 12203 Berlin, Germany.
Piontek J; Clinical Physiology/Nutritional Medicine, Department of Gastroenterology, Rheumatology and Infectious Diseases, Charité-Universitätsmedizin Berlin, Corporate Member of Freie Universität Berlin and Humboldt-Universität zu Berlin, 12203 Berlin, Germany.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Mar 09; Vol. 25 (6). Date of Electronic Publication: 2024 Mar 09.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Claudins*/metabolism
Ion Channels ; Tight Junctions/metabolism ; Anions/analysis

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 3.

Tytuł:

3D-QSAR and Molecular Dynamics Study of Isoxazole Derivatives to Identify the Structural Requirements for Farnesoid X Receptor (FXR) Agonists.

Autorzy:

Yan D; Institute of Pharmaceutical Innovation, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.; Institute of Cardiovascular Diseases, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.
Yang Y; Institute of Pharmaceutical Innovation, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.
Shen H; Institute of Pharmaceutical Innovation, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.
Liu Z; School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China.
Yao K; State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Diseases, Center of Drug Discovery, China Pharmaceutical University, Nanjing 210009, China.
Liu Q; Institute of Pharmaceutical Innovation, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.; Institute of Cardiovascular Diseases, Hubei Province Key Laboratory of Occupational Hazard Identification and Control, School of Medicine, Wuhan University of Science and Technology, Wuhan 430065, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Mar 08; Vol. 29 (6). Date of Electronic Publication: 2024 Mar 08.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Non-alcoholic Fatty Liver Disease*
Humans ; Quantitative Structure-Activity Relationship ; Molecular Docking Simulation ; Ligands ; Isoxazoles/pharmacology ; Isoxazoles/chemistry

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 4.

Tytuł:

Mechanism of Mutation-Induced Effects on the Catalytic Function of TEV Protease: A Molecular Dynamics Study.

Autorzy:

Wang J; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Xu Y; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Wang X; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Li J; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.; Changzhou High-Tech Research Institute, Nanjing University, Changzhou 213164, China.
Hua Z; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.; Changzhou High-Tech Research Institute, Nanjing University, Changzhou 213164, China.; State Key Laboratory of Pharmaceutical Biotechnology, School of Life Science, Nanjing 210023, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Feb 29; Vol. 29 (5). Date of Electronic Publication: 2024 Feb 29.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Endopeptidases*/metabolism
Biotechnology ; Mutation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 5.

Tytuł:

Molecular Simulation of SO 2 Separation and Storage Using a Cryptophane-Based Porous Liquid.

Autorzy:

Collado P; Departamento de Física Aplicada, Universidade de Vigo, E36310 Vigo, Spain.
Piñeiro MM; Departamento de Física Aplicada, Universidade de Vigo, E36310 Vigo, Spain.
Pérez-Rodríguez M; Instituto de Química Física Blas Cabrera, Consejo Superior de Investigaciones Científicas (CSIC), E28006 Madrid, Spain.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Feb 27; Vol. 25 (5). Date of Electronic Publication: 2024 Feb 27.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Polycyclic Compounds*
Porosity

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 6.

Tytuł:

Deciphering Molecular Mechanisms Involved in the Modulation of Human Aquaporins' Water Permeability by Zinc Cations: A Molecular Dynamics Approach.

Autorzy:

Mom R; Laboratoire de Biologie et Modélisation de la Cellule, ENS de Lyon, Université Claude Bernard, CNRS UMR 5239, INSERM U1293, 46 Allée d'Italie Site Jacques Monod, F-69007 Lyon, France.; Research Group on Vestibular Pathophysiology, CNRS, Unit GDR2074, F-13331 Marseille, France.
Réty S; Laboratoire de Biologie et Modélisation de la Cellule, ENS de Lyon, Université Claude Bernard, CNRS UMR 5239, INSERM U1293, 46 Allée d'Italie Site Jacques Monod, F-69007 Lyon, France.
Mocquet V; Laboratoire de Biologie et Modélisation de la Cellule, ENS de Lyon, Université Claude Bernard, CNRS UMR 5239, INSERM U1293, 46 Allée d'Italie Site Jacques Monod, F-69007 Lyon, France.
Auguin D; Laboratoire de Physiologie, Ecologie et Environnement (P2E), UPRES EA 1207/USC INRAE-1328, UFR Sciences et Techniques, Université d'Orléans, F-45067 Orléans, France.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Feb 14; Vol. 25 (4). Date of Electronic Publication: 2024 Feb 14.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Aquaporins*/metabolism
Humans ; Aquaporin 2/metabolism ; Zinc/metabolism ; Water/chemistry ; Reproducibility of Results ; Permeability ; Cations/metabolism

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 7.

Tytuł:

Isolation, Characterization, Genome Annotation, and Evaluation of Tyrosinase Inhibitory Activity in Secondary Metabolites of Paenibacillus sp. JNUCC32: A Comprehensive Analysis through Molecular Docking and Molecular Dynamics Simulation.

Autorzy:

Xu Y; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.
Liang X; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.
Hyun CG; Department of Beauty and Cosmetology, Jeju Inside Agency and Cosmetic Science Center, Jeju National University, Jeju 63243, Republic of Korea.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Feb 12; Vol. 25 (4). Date of Electronic Publication: 2024 Feb 12.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Monophenol Monooxygenase*/metabolism
Alcohols*
Indoles*
Molecular Docking Simulation ; Enzyme Inhibitors/pharmacology

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 8.

Tytuł:

Multidimensional Criteria for Virtual Screening of PqsR Inhibitors Based on Pharmacophore, Docking, and Molecular Dynamics.

Autorzy:

Xiao H; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Li J; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Yang D; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Du J; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Li J; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Lin S; College of Pharmacy, Jinan University, Guangzhou 510632, China.
Zhou H; College of Pharmacy, Jinan University, Guangzhou 510632, China.; State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University, Guangzhou 510632, China.
Sun P; College of Pharmacy, Jinan University, Guangzhou 510632, China.; State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University, Guangzhou 510632, China.; Key Laboratory of Xinjiang Phytomedicine Resource and Utilization, Ministry of Education, School of Pharmacy, Shihezi University, Shihezi 832003, China.
Xu J; College of Pharmacy, Jinan University, Guangzhou 510632, China.; State Key Laboratory of Bioactive Molecules and Druggability Assessment, Jinan University, Guangzhou 510632, China.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Feb 03; Vol. 25 (3). Date of Electronic Publication: 2024 Feb 03.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Pharmacophore*
Molecular Docking Simulation ; Quorum Sensing ; Anti-Bacterial Agents/chemistry

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 9.

Tytuł:

Investigating Biomolecules in Deep Eutectic Solvents with Molecular Dynamics Simulations: Current State, Challenges and Future Perspectives.

Autorzy:

Bittner JP; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Smirnova I; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Jakobtorweihen S; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.; Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Feb 02; Vol. 29 (3). Date of Electronic Publication: 2024 Feb 02.

Typ publikacji:

Journal Article; Review

MeSH Terms:

Molecular Dynamics Simulation*
Deep Eutectic Solvents*
Solvents/chemistry ; Hydrogen Bonding ; Biotechnology

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 10.

Tytuł:

ABC2A: A Straightforward and Fast Method for the Accurate Backmapping of RNA Coarse-Grained Models to All-Atom Structures.

Autorzy:

Shi YZ; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.
Wu H; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.
Li SS; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.
Li HZ; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.
Zhang BG; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.
Tan YL; Research Center of Nonlinear Science, School of Mathematical & Physical Sciences, Wuhan Textile University, Wuhan 430200, China.; School of Bioengineering and Health, Wuhan Textile University, Wuhan 430200, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Mar 11; Vol. 29 (6). Date of Electronic Publication: 2024 Mar 11.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
RNA*/chemistry
Nucleotides

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 11.

Tytuł:

DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras.

Autorzy:

Majrashi TA; Department of Pharmacognosy, College of Pharmacy, King Khalid University, Asir, Saudi Arabia.
Sabt A; Chemistry of Natural Compounds Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, Dokki, Cairo, Egypt.
Almahli H; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.
El Hassab MA; Faculty of Pharmacy, Department of Medicinal Chemistry, King Salman International University (KSIU), South Sinai, Egypt.
Noamaan MA; Faculty of Science, Mathematics Department, Cairo University, Giza, Egypt.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh, Saudi Arabia.
Hamissa MF; Medicinal and Pharmaceutical Chemistry Department, Pharmaceutical and Drug Industries Research Division, National Research Centre, Dokki, Giza, Egypt.; Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic.
Maslamani AN; Faculty of Medicine, Cairo University, Cairo, Egypt.
Shaldam MA; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt.
Eldehna WM; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt.

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Źródło:

PloS one [PLoS One] 2024 Mar 08; Vol. 19 (3), pp. e0300035. Date of Electronic Publication: 2024 Mar 08 (Print Publication: 2024).

Typ publikacji:

Journal Article

MeSH Terms:

Proto-Oncogene Proteins p21(ras)*/genetics
Molecular Dynamics Simulation*
Molecular Docking Simulation ; Binding Sites ; Catalytic Domain

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 12.

Tytuł:

Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations.

Autorzy:

Zahra AT; Modeling and Simulation Laboratory, Department of Physics, Government College University Faisalabad, Faisalabad, Punjab, Pakistan.
Shahzad A; Modeling and Simulation Laboratory, Department of Physics, Government College University Faisalabad, Faisalabad, Punjab, Pakistan.
Manzoor A; Modeling and Simulation Laboratory, Department of Physics, Government College University Faisalabad, Faisalabad, Punjab, Pakistan.
Razzokov J; Institute of Fundamental and Applied Research, National Research University TIIAME, Tashkent, Uzbekistan.; College of Engineering, Central Asian University, Tashkent, Uzbekistan.; Department of Biomedical Engineering, Tashkent State, Technical University, Tashkent, Uzbekistan.
Asif QUA; Modeling and Simulation Laboratory, Department of Physics, Government College University Faisalabad, Faisalabad, Punjab, Pakistan.
Luo K; School of Materials Science and Engineering, Changzhou University, Changzhou, P R China.
Ren G; School of Physics, Engineering and Computer Sciences, University of Hertfordshire, Hatfield, United Kingdom.

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Źródło:

PloS one [PLoS One] 2024 Feb 09; Vol. 19 (2), pp. e0296916. Date of Electronic Publication: 2024 Feb 09 (Print Publication: 2024).

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Nanotubes, Carbon*/chemistry

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 13.

Tytuł:

Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in Hemileia vastatrix TRPS? A Molecular Dynamics Investigation.

Autorzy:

Martins NF; EMBRAPA Agroindústria Tropical, Planalto do Pici, Fortaleza 60511-110, CE, Brazil.
Viana MJA; EMBRAPA Agroindústria Tropical, Planalto do Pici, Fortaleza 60511-110, CE, Brazil.
Maigret B; LORIA, UMR 7504 CNRS, Université de Lorraine, 54000 Vandoeuvre les Nancy, France.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Feb 06; Vol. 29 (4). Date of Electronic Publication: 2024 Feb 06.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Tryptophan Synthase*/chemistry
Tryptophan Synthase*/genetics
Tryptophan Synthase*/metabolism
Basidiomycota*
Tryptophan ; Fungi/metabolism

SCR Organism:

Hemileia vastatrix

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 14.

Tytuł:

Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments.

Autorzy:

Majumdar A; German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon GmbH, Lichtenbergstr. 1, 85748 Garching, Germany.
Müller M; German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon GmbH, Lichtenbergstr. 1, 85748 Garching, Germany.; Institute of Materials Physics, Helmholtz-Zentrum Hereon GmbH, Max-Planck-Str. 1, 21502 Geesthacht, Germany.; Institut für Experimentelle und Angewandte Physik (IEAP), Christian-Albrechts-Universität zu Kiel, Leibnizstr. 19, 24098 Kiel, Germany.
Busch S; German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon GmbH, Lichtenbergstr. 1, 85748 Garching, Germany.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Jan 26; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 26.

Typ publikacji:

Journal Article

MeSH Terms:

Benchmarking*
Molecular Dynamics Simulation*
X-Rays ; Radiography ; Neutrons ; Neutron Diffraction/methods ; Scattering, Small Angle ; X-Ray Diffraction

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 15.

Tytuł:

Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy.

Autorzy:

Ding Y; College of Life Sciences, Zhejiang University, Hangzhou 310027, China.; School of Life Sciences, Westlake University, Hangzhou 310024, China.; Westlake AI Therapeutics Lab, Westlake Laboratory of Life Sciences and Biomedicine, Hangzhou 310024, China.
Huang J; School of Life Sciences, Westlake University, Hangzhou 310024, China.; Westlake AI Therapeutics Lab, Westlake Laboratory of Life Sciences and Biomedicine, Hangzhou 310024, China.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Jan 24; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 24.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Water*/chemistry
Thermodynamics

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 16.

Tytuł:

Comparative Structure-Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor.

Autorzy:

Baselious F; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther-University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
Hilscher S; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther-University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
Robaa D; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther-University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
Barinka C; Institute of Biotechnology of the Czech Academy of Sciences, BIOCEV, 252 50 Vestec, Czech Republic.
Schutkowski M; Charles Tanford Protein Center, Department of Enzymology, Institute of Biochemistry and Biotechnology, Martin-Luther-University of Halle-Wittenberg, 06120 Halle (Saale), Germany.
Sippl W; Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther-University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Jan 22; Vol. 25 (2). Date of Electronic Publication: 2024 Jan 22.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Models, Chemical*
Molecular Docking Simulation ; Catalytic Domain ; Drug Design ; Histone Deacetylase Inhibitors/pharmacology ; Histone Deacetylase Inhibitors/chemistry

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 17.

Tytuł:

Computational Design of Novel Griseofulvin Derivatives Demonstrating Potential Antibacterial Activity: Insights from Molecular Docking and Molecular Dynamics Simulation.

Autorzy:

Aris P; Department of Biology, University of Ottawa, 30 Marie Curie, P.O. Box 450, Ottawa, ON K1N 6N5, Canada.
Mohamadzadeh M; Department of Chemistry, Faculty of Sciences, University of Hormozgan, Bandar Abbas 71961, Iran.
Zarei M; Department of Chemistry, Faculty of Sciences, University of Hormozgan, Bandar Abbas 71961, Iran.; Nanoscience, Nanotechnology and Advanced Materials Research Center, University of Hormozgan, Bandar Abbas 71961, Iran.
Xia X; Department of Biology, University of Ottawa, 30 Marie Curie, P.O. Box 450, Ottawa, ON K1N 6N5, Canada.; Ottawa Institute of Systems Biology, Ottawa, ON K1H 8M5, Canada.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Jan 15; Vol. 25 (2). Date of Electronic Publication: 2024 Jan 15.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Griseofulvin*/pharmacology
Molecular Docking Simulation ; Anti-Bacterial Agents/pharmacology ; Drug Development

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 18.

Tytuł:

Mechanistic Insights into Peptide Binding and Deactivation of an Adhesion G Protein-Coupled Receptor.

Autorzy:

Adediwura VA; Department of Pharmacology and Computational Medicine Program, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.
Miao Y; Department of Pharmacology and Computational Medicine Program, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2023 Dec 27; Vol. 29 (1). Date of Electronic Publication: 2023 Dec 27.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Receptors, G-Protein-Coupled*/genetics
Male ; Humans ; Physical Phenomena ; Cell Proliferation ; Mutation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 19.

Tytuł:

Molecular Dynamics Investigations of Human DNA-Topoisomerase I Interacting with Novel Dewar Valence Photo-Adducts: Insights into Inhibitory Activity.

Autorzy:

Di Martino J; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.
Arcieri M; Department of Health Technology, Technical University of Denmark, 2800 Kongens Lyngby, Denmark.
Madeddu F; Department of Computer Science, 'Sapienza' University of Rome, P.le Aldo Moro, 5, 00185 Rome, Italy.
Pieroni M; Department of Computer Science, 'Sapienza' University of Rome, P.le Aldo Moro, 5, 00185 Rome, Italy.
Carotenuto G; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.
Bottoni P; Department of Computer Science, 'Sapienza' University of Rome, P.le Aldo Moro, 5, 00185 Rome, Italy.
Botta L; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.
Castrignanò T; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.
Gabellone S; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.; Preclinic and Osteoncology Unit, Biosciences Laboratory, IRCCS Istituto Romagnolo per lo Studio dei Tumori (IRST) 'Dino Amadori', 47014 Meldola, Italy.
Saladino R; Department of Ecological and Biological Sciences, Tuscia University, Largo dell'Università snc, 01100 Viterbo, Italy.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Dec 23; Vol. 25 (1). Date of Electronic Publication: 2023 Dec 23.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
DNA Topoisomerases, Type I*
Humans ; Biomimetics ; DNA Adducts ; Data Interpretation, Statistical ; Pyrimidine Dimers

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 20.

Tytuł:

Insight into the Inhibitory Mechanism of Embryonic Ectoderm Development Subunit by Triazolopyrimidine Derivatives as Inhibitors through Molecular Dynamics Simulation.

Autorzy:

Ju J; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.
Zhang H; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.
Guan S; College of Biology and Food Engineering, Jilin Engineering Normal University, Changchun 130052, China.; Key Laboratory of Molecular Nutrition at Universities of Jilin Province, Changchun 130052, China.
Liu C; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.
Du J; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.
Shen X; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.
Wang S; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun 130023, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2023 Dec 07; Vol. 28 (24). Date of Electronic Publication: 2023 Dec 07.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Ectoderm*/metabolism
Polycomb Repressive Complex 2/chemistry ; Polycomb Repressive Complex 2/metabolism

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 21.

Tytuł:

Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations.

Autorzy:

Bao H; School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, China.
Wang W; School of Science, Shandong Jiaotong University, Jinan, China.
Sun H; School of Science, Shandong Jiaotong University, Jinan, China.
Chen J; School of Science, Shandong Jiaotong University, Jinan, China.

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Źródło:

Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 2195995.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
ras Proteins*/genetics
ras Proteins*/chemistry
ras Proteins*/metabolism
Protein Conformation ; Guanosine Triphosphate/chemistry ; Guanosine Triphosphate/metabolism ; Mutation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 22.

Tytuł:

Effect of Fragment 1 on the Binding of Epigallocatechin Gallate to the PD-L1 Dimer Explored by Molecular Dynamics.

Autorzy:

Guo Y; College of Food Science, Shanxi Normal University, Taiyuan 030031, China.
Guo Y; College of Food Science, Shanxi Normal University, Taiyuan 030031, China.
Guo Z; College of Food Science, Shanxi Normal University, Taiyuan 030031, China.
Liu B; Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy, South China Agricultural University, Guangzhou 510630, China.
Xu J; College of Food Science, Shanxi Normal University, Taiyuan 030031, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2023 Nov 30; Vol. 28 (23). Date of Electronic Publication: 2023 Nov 30.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Catechin*/pharmacology
Catechin*/chemistry
B7-H1 Antigen/metabolism ; Protein Structure, Secondary

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 23.

Tytuł:

Mechanisms of Fibroblast Growth Factor 21 Adsorption on Macroion Layers: Molecular Dynamics Modeling and Kinetic Measurements.

Autorzy:

Wasilewska M; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
Dąbkowska M; Independent Laboratory of Pharmacokinetic and Clinical Pharmacy, Pomeranian Medical University, Rybacka 1, 70-204 Szczecin, Poland.
Pomorska A; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
Batys P; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
Kowalski B; Independent Laboratory of Pharmacokinetic and Clinical Pharmacy, Pomeranian Medical University, Rybacka 1, 70-204 Szczecin, Poland.
Michna A; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.
Adamczyk Z; Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Krakow, Poland.

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Źródło:

Biomolecules [Biomolecules] 2023 Nov 26; Vol. 13 (12). Date of Electronic Publication: 2023 Nov 26.

Typ publikacji:

Journal Article; Research Support, Non-U.S. Gov't

MeSH Terms:

Molecular Dynamics Simulation*
Fibroblast Growth Factors*
Adsorption ; Silicon Dioxide/chemistry ; Surface Properties

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 24.

Tytuł:

Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis.

Autorzy:

Li C; College of Sciences, Northeastern University, Shenyang 110819, China.
Yang Z; College of Sciences, Northeastern University, Shenyang 110819, China.
Wu X; College of Sciences, Northeastern University, Shenyang 110819, China.
Shao S; College of Sciences, Northeastern University, Shenyang 110819, China.
Meng X; College of Sciences, Northeastern University, Shenyang 110819, China.; Institute of Materials Intelligent Technology, Liaoning Academy of Materials, Shenyang 110004, China.
Qin G; Institute of Materials Intelligent Technology, Liaoning Academy of Materials, Shenyang 110004, China.; Key Laboratory for Anisotropy and Texture of Materials (MoE), School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Nov 16; Vol. 24 (22). Date of Electronic Publication: 2023 Nov 16.

Typ publikacji:

Journal Article

MeSH Terms:

Polystyrenes*/chemistry
Molecular Dynamics Simulation*
Pyrolysis ; Temperature ; Heating

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 25.

Tytuł:

A Spectroscopic and Molecular Dynamics Study on the Aggregation Properties of a Lipopeptide Analogue of Liraglutide, a Therapeutic Peptide against Diabetes Type 2.

Autorzy:

Giannetti M; Department of Chemical Science and Technologies, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Palleschi A; Department of Chemical Science and Technologies, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Ricciardi B; Department of Chemical Science and Technologies, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.
Venanzi M; Department of Chemical Science and Technologies, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2023 Nov 11; Vol. 28 (22). Date of Electronic Publication: 2023 Nov 11.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Diabetes Mellitus, Type 2*/drug therapy
Humans ; Aged ; Lipopeptides/pharmacology ; Liraglutide/pharmacology ; Spectrometry, Fluorescence

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 26.

Tytuł:

Conformational States of the GDP- and GTP-Bound HRAS Affected by A59E and K117R: An Exploration from Gaussian Accelerated Molecular Dynamics.

Autorzy:

Yu Z; Shandong Key Laboratory of Biophysics, Dezhou University, Dezhou 253023, China.
Wang Z; Pingyin People's Hospital, Jinan 250400, China.
Cui X; Pingyin People's Hospital, Jinan 250400, China.
Cao Z; Shandong Key Laboratory of Biophysics, Dezhou University, Dezhou 253023, China.
Zhang W; School of Science, Xi'an Polytechnic University, Xi'an 710048, China.
Sun K; School of Science, Xi'an Polytechnic University, Xi'an 710048, China.
Hu G; Shandong Key Laboratory of Biophysics, Dezhou University, Dezhou 253023, China.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2024 Jan 30; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 30.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Signal Transduction*
Mutation ; Molecular Conformation ; Guanosine Triphosphate/chemistry ; Protein Conformation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 27.

Tytuł:

Homology Modeling, Molecular Dynamics Simulation, and Prediction of Bovine TLR2 Heterodimerization.

Autorzy:

Mansouri A; Global AgroMedicine Research Center (GAMRC), Obihiro University of Agriculture and Veterinary Medicine, Obihiro 080-8555, Japan.
Yousef MS; Global AgroMedicine Research Center (GAMRC), Obihiro University of Agriculture and Veterinary Medicine, Obihiro 080-8555, Japan.; Department of Theriogenology, Faculty of Veterinary Medicine, Assiut University, Assiut 71515, Egypt.
Kowsar R; Department of Animal Sciences, College of Agriculture, Isfahan University of Technology, Isfahan 84156-83111, Iran.
Miyamoto A; Global AgroMedicine Research Center (GAMRC), Obihiro University of Agriculture and Veterinary Medicine, Obihiro 080-8555, Japan.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2024 Jan 25; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 25.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Toll-Like Receptor 2*/metabolism
Animals ; Cattle ; Dimerization ; Ligands ; Toll-Like Receptor 1/metabolism

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 28.

Tytuł:

Molecular Modeling Studies to Probe the Binding Hypothesis of Novel Lead Compounds against Multidrug Resistance Protein ABCB1.

Autorzy:

Cheema Y; School of Interdisciplinary Engineering & Sciences (SINES), National University of Science and Technology, Sector H-12, Islamabad 44000, Pakistan.
Linton KJ; Blizard Institute, Faculty of Medicine and Dentistry, Queen Mary University of London, London E1 2AT, UK.
Jabeen I; School of Interdisciplinary Engineering & Sciences (SINES), National University of Science and Technology, Sector H-12, Islamabad 44000, Pakistan.

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Źródło:

Biomolecules [Biomolecules] 2024 Jan 16; Vol. 14 (1). Date of Electronic Publication: 2024 Jan 16.

Typ publikacji:

Journal Article

MeSH Terms:

ATP Binding Cassette Transporter, Subfamily B*/antagonists & inhibitors
Membrane Proteins*
Molecular Dynamics Simulation*
Humans ; Drug Resistance, Multiple ; Membrane Transport Proteins

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 29.

Tytuł:

Tracking conformational transitions of the gonadotropin hormone receptors in a bilayer of (SDPC) poly-unsaturated lipids from all-atom molecular dynamics simulations.

Autorzy:

Jardón-Valadez E; Departamento de Recursos de la Tierra, Unidad Lerma, Universidad Autónoma Metropolitana, Lerma de Villada, Estado de México, Mexico.
Ulloa-Aguirre A; Instituto Nacional de Ciencias Medicas y Nutrición 'Salvador Zubiran'. Mexico City, Mexico.; Red de Apoyo a la Investigación, Universidad Nacional Autónoma de México. Mexico City, Mexico.

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Źródło:

PLoS computational biology [PLoS Comput Biol] 2024 Jan 11; Vol. 20 (1), pp. e1011415. Date of Electronic Publication: 2024 Jan 11 (Print Publication: 2024).

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Follicle Stimulating Hormone*
Amino Acid Sequence ; Cryoelectron Microscopy ; Receptors, FSH/chemistry ; Receptors, FSH/metabolism ; Lipids

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 30.

Tytuł:

Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations.

Autorzy:

Pandya V; L. J. School of Applied Sciences, L. J. University, Sarkhej, Ahmedabad, 380051, India. .
Rao P; Department of Biochemistry and Forensic Science, University School of Sciences, Gujarat University, Ahmedabad, Gujarat, 380009, India.
Prajapati J; Department of Biochemistry and Forensic Science, University School of Sciences, Gujarat University, Ahmedabad, Gujarat, 380009, India.
Rawal RM; Department of Biochemistry and Forensic Science, University School of Sciences, Gujarat University, Ahmedabad, Gujarat, 380009, India.; Department of Life Science, University School of Sciences, Gujarat University, Ahmedabad, Gujarat, 380009, India.
Goswami D; Department of Microbiology and Biotechnology, University School of Sciences, Gujarat University, Ahmedabad, Gujarat, 380009, India. .

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Źródło:

Scientific reports [Sci Rep] 2024 Jan 02; Vol. 14 (1), pp. 49. Date of Electronic Publication: 2024 Jan 02.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Indoles*/pharmacology
Glycogen Synthase Kinase 3 beta ; Workflow ; Molecular Docking Simulation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 31.

Tytuł:

From byte to bench to bedside: molecular dynamics simulations and drug discovery.

Autorzy:

Ahmed M; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA.
Maldonado AM; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA.
Durrant JD; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, USA. .

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Źródło:

BMC biology [BMC Biol] 2023 Dec 29; Vol. 21 (1), pp. 299. Date of Electronic Publication: 2023 Dec 29.

Typ publikacji:

Letter

MeSH Terms:

Molecular Dynamics Simulation*
Drug Discovery*

Opinia redakcyjna

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 32.

Tytuł:

The Adsorption of P2X2 Receptors Interacting with IgG Antibodies Revealed by Combined AFM Imaging and Mechanical Simulation.

Autorzy:

Santander EA; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Bravo G; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.; Department of Chemical and Bioprocess Engineering, School of Engineering, Pontificia Universidad Católica de Chile, Santiago 7820436, Chile.
Chang-Halabi Y; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Olguín-Orellana GJ; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Naulin PA; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Barrera MJ; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Montenegro FA; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.
Barrera NP; Laboratory of Nanophysiology and Structural Biology, Faculty of Biological Sciences, Pontificia Universidad Católica de Chile, Alameda 340, Santiago 8331150, Chile.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Dec 26; Vol. 25 (1). Date of Electronic Publication: 2023 Dec 26.

Typ publikacji:

Journal Article

MeSH Terms:

Immunoglobulin G*
Molecular Dynamics Simulation*
Adsorption ; Receptors, Purinergic P2X2 ; Microscopy, Atomic Force ; Multiprotein Complexes

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 33.

Tytuł:

MDSPACE and MDTOMO Software for Extracting Continuous Conformational Landscapes from Datasets of Single Particle Images and Subtomograms Based on Molecular Dynamics Simulations: Latest Developments in ContinuousFlex Software Package.

Autorzy:

Vuillemot R; IMPMC-UMR 7590 CNRS, Sorbonne Université, MNHN, 75005 Paris, France.
Harastani M; IMPMC-UMR 7590 CNRS, Sorbonne Université, MNHN, 75005 Paris, France.
Hamitouche I; IMPMC-UMR 7590 CNRS, Sorbonne Université, MNHN, 75005 Paris, France.
Jonic S; IMPMC-UMR 7590 CNRS, Sorbonne Université, MNHN, 75005 Paris, France.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Dec 19; Vol. 25 (1). Date of Electronic Publication: 2023 Dec 19.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Electron Microscope Tomography*
Cryoelectron Microscopy ; Molecular Conformation ; Software

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 34.

Tytuł:

Binding selectivity analysis of AURKs inhibitors through molecular dynamics simulation studies.

Autorzy:

Alharthy RD; Department of Chemistry, Science and Arts College, King Abdulaziz University, Jeddah, Saudi Arabia.
Fatima G; Department of Biosciences, COMSATS University Islamabad, Islamabad, Pakistan.
Yousaf N; Department of Biosciences, COMSATS University Islamabad, Islamabad, Pakistan.
Iqbal MS; Department of Biosciences, COMSATS University Islamabad, Islamabad, Pakistan.
Sattar S; Department of Biosciences, COMSATS University Islamabad, Islamabad, Pakistan.
Alanzi AR; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Ali I; Centre for Applied Mathematics and Bioinformatics (CAMB), Gulf University for Science and Technology, Hawally, Kuwait.
Muddassar M; Department of Biosciences, COMSATS University Islamabad, Islamabad, Pakistan.

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Źródło:

PloS one [PLoS One] 2023 Dec 19; Vol. 18 (12), pp. e0295741. Date of Electronic Publication: 2023 Dec 19 (Print Publication: 2023).

Typ publikacji:

Journal Article

MeSH Terms:

Aurora Kinase A*/metabolism
Molecular Dynamics Simulation*
Aurora Kinase B/metabolism ; Protein Kinase Inhibitors/pharmacology

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 35.

Tytuł:

Delineating Pixantrone Maleate's adroit activity against cervical cancer proteins through multitargeted docking-based MM\GBSA, QM-DFT and MD simulation.

Autorzy:

Almasoudi HH; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Kingdom of Saudi Arabia.
Nahari MH; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Kingdom of Saudi Arabia.
Alhazmi AYM; Department of Clinical Pharmacy, Umm Al-Qura University, Makkah, Kingdom of Saudi Arabia.
Almasabi SHA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Kingdom of Saudi Arabia.
Al-Mansour FSH; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Kingdom of Saudi Arabia.
Hakami MA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Al-Quwayiyah, Shaqra University, Riyadh, Kingdom of Saudi Arabia.

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Źródło:

PloS one [PLoS One] 2023 Dec 15; Vol. 18 (12), pp. e0295714. Date of Electronic Publication: 2023 Dec 15 (Print Publication: 2023).

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Uterine Cervical Neoplasms*/drug therapy
Female ; Humans ; Molecular Docking Simulation ; Protein Binding ; DNA Polymerase II ; Integrins ; Maleates

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknieSzczegóły

Skocz do pozycji: 36.

Tytuł:

Modelling and Molecular Dynamics Predict the Structure and Interactions of the Glycine Receptor Intracellular Domain.

Autorzy:

Thompson JRE; Department of Biochemistry, University of Cambridge, Cambridge CB2 1QW, UK.
Beaudoin CA; Department of Biochemistry, University of Cambridge, Cambridge CB2 1QW, UK.
Lummis SCR; Department of Biochemistry, University of Cambridge, Cambridge CB2 1QW, UK.

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Źródło:

Biomolecules [Biomolecules] 2023 Dec 07; Vol. 13 (12). Date of Electronic Publication: 2023 Dec 07.

Typ publikacji:

Journal Article; Research Support, Non-U.S. Gov't

MeSH Terms:

Receptors, Glycine*/metabolism
Molecular Dynamics Simulation*
Carrier Proteins/metabolism ; Glycine

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 37.

Tytuł:

Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis.

Autorzy:

Hameed AR; Department of Medical Laboratory Techniques, School of Life Sciences, Dijlah University College, Baghdad, Iraq.
Ali SF; Department of Anesthesia Techniques, School of Life Sciences, Dijlah University College, Baghdad, Iraq.
Alsallameh SMS; Ministry of Higher Education and Scientific Research, Gilgamesh Ahliya University College, College of Health and Medical Techniques, Department of Medical Laboratories Techniques, Baghdad, Iraq.
Muhseen ZT; Department of Pharmacy, Al-Mustaqbal University College, Hillah, Babylon 51001, Iraq.
Almansour NM; Department of Biology, College of Science, University of Hafr Al Batin, Hafr Al Batin 31991, Saudi Arabia.
ALSuhaymi N; Department of Emergency Medical Services, Faculty of Health Sciences, AlQunfudah, Umm Al-Qura University, Mecca 21912, Saudi Arabia.
Alsugoor MH; Department of Emergency Medical Services, Faculty of Health Sciences, AlQunfudah, Umm Al-Qura University, Mecca 21912, Saudi Arabia.
Allemailem KS; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, Buraydah 51452, Saudi Arabia.

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Źródło:

BioMed research international [Biomed Res Int] 2023 Dec 07; Vol. 2023, pp. 3882081. Date of Electronic Publication: 2023 Dec 07 (Print Publication: 2023).

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Neoplasms*
Male ; Humans

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 38.

Tytuł:

Targeting Cathepsin L in Cancer Management: Leveraging Machine Learning, Structure-Based Virtual Screening, and Molecular Dynamics Studies.

Autorzy:

Almalki AA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Shafie A; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Hazazi A; Department of Pathology and Laboratory Medicine, Security Forces Hospital Program, Riyadh 11481, Saudi Arabia.
Banjer HJ; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Bakhuraysah MM; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Almaghrabi SA; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia.; Center of Innovations in Personalized Medicine (CIPM), King Abdulaziz University, Jeddah 21589, Saudi Arabia.
Alsaiari AA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Alsaeedi FA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Ashour AA; Department of Oral and Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Taif University, Taif 21944, Saudi Arabia.
Alharthi A; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
Alharthi NS; Department of Medical Laboratory Sciences, College of Applied Medical Sciences in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.
Anjum F; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Dec 07; Vol. 24 (24). Date of Electronic Publication: 2023 Dec 07.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Neoplasms*/drug therapy
Humans ; Cathepsin L/metabolism ; Ligands ; Early Detection of Cancer ; Molecular Docking Simulation

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 39.

Tytuł:

Molecular Dynamics and Near- T g Phenomena of Cyclic Thioethers.

Autorzy:

Hellwig H; Center for Integrated Technology and Organic Synthesis (CiTOS), MolSys Research Unit, University of Liège, B6a, Room 3/19, Allée du Six Août 13, 4000 Liege, Belgium.
Nowok A; Department of Experimental Physics, Wrocław University of Science and Technology, Wybrzeże Stanisława Wyspiańskiego 27, 50-370 Wrocław, Poland.
Peksa P; Department of Experimental Physics, Wrocław University of Science and Technology, Wybrzeże Stanisława Wyspiańskiego 27, 50-370 Wrocław, Poland.
Dulski M; Faculty of Science and Technology, Institute of Materials Engineering, University of Silesia in Katowice, 75 Pułku Piechoty 1A, 41-500 Chorzów, Poland.
Musioł R; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-003 Katowice, Poland.
Pawlus S; August Chełkowski Institute of Physics, University of Silesia in Katowice, 75 Pułku Piechoty 1, 41-500 Chorzów, Poland.
Kuś P; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-003 Katowice, Poland.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Dec 06; Vol. 24 (24). Date of Electronic Publication: 2023 Dec 06.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Glass*/chemistry
Animals ; Transition Temperature ; Temperature

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 40.

Tytuł:

Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies.

Autorzy:

Hu C; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Guo T; Institute of Clinical Medicine, Taizhou People's Hospital Affiliated to Nanjing University of Traditional Chinese Medicine, Taizhou, China.
Zou Y; Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.
Gao J; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Gao Y; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Niu M; Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.
Xia Y; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Shen X; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Li J; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.

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Źródło:

Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 2212327.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
COVID-19*
Humans ; SARS-CoV-2 ; Neuropilin-1 ; Peptides/pharmacology ; Protein Binding

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 41.

Tytuł:

Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.

Autorzy:

Wang L; School of Science, Shandong Jiaotong University, Jinan, PR China.
Lu D; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.
Wang Y; School of Science, Shandong Jiaotong University, Jinan, PR China.
Xu X; School of Science, Shandong Jiaotong University, Jinan, PR China.
Zhong P; College of Computer Information and Engineering, Jiangxi Agriculture University, Nanchang, PR China.
Yang Z; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.

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Źródło:

Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 84-99.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Entropy ; Protein Binding ; Cyclin-Dependent Kinase 2/metabolism ; Thermodynamics

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 42.

Tytuł:

GPCR molecular dynamics forecasting using recurrent neural networks.

Autorzy:

López-Correa JM; Universitat Politècnica de Catalunya, Barcelona, Spain.
König C; Universitat Politècnica de Catalunya, Barcelona, Spain.; IDEAI-UPC - Research Center, Universitat Politècnica de Catalunya, Barcelona, Spain.
Vellido A; Universitat Politècnica de Catalunya, Barcelona, Spain. .; IDEAI-UPC - Research Center, Universitat Politècnica de Catalunya, Barcelona, Spain. .

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Źródło:

Scientific reports [Sci Rep] 2023 Nov 28; Vol. 13 (1), pp. 20995. Date of Electronic Publication: 2023 Nov 28.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Drug Inverse Agonism*
Neural Networks, Computer ; Receptors, G-Protein-Coupled/metabolism ; Protein Structure, Secondary

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 43.

Tytuł:

Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors.

Autorzy:

Yazdani B; Bioscience Department, Faculty of Science and Technology (FCT), Universitat de Vic-Universitat Central de Catalunya (Uvic-UCC), 08500 Vic, Spain.
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan 81746-73461, Iran.
Brogi S; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan 81746-73461, Iran.; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
Calderone V; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.

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Źródło:

Viruses [Viruses] 2023 Nov 22; Vol. 15 (12). Date of Electronic Publication: 2023 Nov 22.

Typ publikacji:

Journal Article

MeSH Terms:

COVID-19*/prevention & control
Molecular Dynamics Simulation*
Coronavirus Protease Inhibitors*/chemistry
Coronavirus Protease Inhibitors*/pharmacology
Humans ; SARS-CoV-2/chemistry ; COVID-19 Drug Treatment/methods

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 44.

Tytuł:

AI-Based Homology Modelling of Fatty Acid Transport Protein 1 Using AlphaFold: Structural Elucidation and Molecular Dynamics Exploration.

Autorzy:

Acharya R; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Shetty SS; Central Research Laboratory, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Pavan G; Central Research Laboratory, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Monteiro F; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Munikumar M; Clinical Division, ICMR-National Institute of Nutrition, Jamai-Osmania (Post), Hyderabad 500007, India.
Naresh S; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Kumari NS; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.

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Źródło:

Biomolecules [Biomolecules] 2023 Nov 20; Vol. 13 (11). Date of Electronic Publication: 2023 Nov 20.

Typ publikacji:

Journal Article; Research Support, Non-U.S. Gov't

MeSH Terms:

Molecular Dynamics Simulation*
Fatty Acid Transport Proteins*/genetics
Fatty Acid Transport Proteins*/metabolism
Humans ; Membrane Proteins/metabolism ; Fatty Acids/metabolism ; Artificial Intelligence

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 45.

Tytuł:

Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation.

Autorzy:

Ali I; Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan.; Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan.
Iqbal MN; Department of Bioinformatics, The Islamia University of Bahawalpur, Bahawalpur, Pakistan.
Ibrahim M; Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan.
Haq IU; Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Gliwice, Poland.; Joint Doctoral School, Silesian University of Technology, Gliwice, Poland.; Programa de Pós-Graduação em Inovação Tecnológica, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil.
Alonazi WB; Health Administration Department, College of Business Administration, King Saud University, Riyadh, Saudi Arabia.
Siddiqi AR; Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan.

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Źródło:

PloS one [PLoS One] 2023 Nov 16; Vol. 18 (11), pp. e0294511. Date of Electronic Publication: 2023 Nov 16 (Print Publication: 2023).

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Cardiovascular Diseases*/drug therapy
Humans ; Molecular Docking Simulation ; High-Throughput Screening Assays ; Binding Sites ; rho-Associated Kinases

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 46.

Tytuł:

Dynamic Dimerization of Chemokine Receptors and Potential Inhibitory Role of Their Truncated Isoforms Revealed through Combinatorial Prediction.

Autorzy:

Li M; Laboratory of Molecular Architecture, Media Lab, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Qing R; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Tao F; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Xu P; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Zhang S; Laboratory of Molecular Architecture, Media Lab, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Nov 13; Vol. 24 (22). Date of Electronic Publication: 2023 Nov 13.

Typ publikacji:

Journal Article

MeSH Terms:

Signal Transduction*
Molecular Dynamics Simulation*
Humans ; Dimerization ; Protein Isoforms

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 47.

Tytuł:

Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation.

Autorzy:

Gosecki M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Urbaniak M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Martinho N; IBB-Institute for Bioengineering and Biosciences, and Associate Laboratory i4HB-Institute for Health and Bioeconomy at Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal.
Gosecka M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Zloh M; UCL School of Pharmacy, University College London, 29/39 Bruunswick Square, London WC1N 1AX, UK.; Faculty of Pharmacy, University Business Academy, Trg Mladenaca 5, 21000 Novi Sad, Serbia.

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Źródło:

Molecules (Basel, Switzerland) [Molecules] 2023 Oct 28; Vol. 28 (21). Date of Electronic Publication: 2023 Oct 28.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Micelles*
Tinidazole ; Clotrimazole ; Polymers/chemistry ; Hydrophobic and Hydrophilic Interactions ; Drug Carriers/chemistry ; Polyethylene Glycols/chemistry

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 48.

Tytuł:

Comparison of the Molecular Motility of Tubulin Dimeric Isoforms: Molecular Dynamics Simulations and Diffracted X-ray Tracking Study.

Autorzy:

Yamane T; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.; HPC- and AI-Driven Drug Development Platform Division, Riken Center for Computational Science, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Nakayama T; Department of Medical Physiology, Kyorin University School of Medicine, 6-20-2 Shinkawa, Mitaka 181-8611, Japan.
Ekimoto T; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Inoue M; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Ikezaki K; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.
Sekiguchi H; Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo 679-5198, Japan.
Kuramochi M; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.
Terao Y; Department of Medical Physiology, Kyorin University School of Medicine, 6-20-2 Shinkawa, Mitaka 181-8611, Japan.
Judai K; Department of Physics, College of Humanities and Sciences, Nihon University, Sakurajosui 3-25-40, Tokyo 156-8550, Japan.
Saito M; Department of Biosciences, College of Humanities and Sciences, Nihon University, Tokyo 156-8550, Japan.
Ikeguchi M; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.; HPC- and AI-Driven Drug Development Platform Division, Riken Center for Computational Science, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Sasaki YC; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.; Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo 679-5198, Japan.; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Oct 21; Vol. 24 (20). Date of Electronic Publication: 2023 Oct 21.

Typ publikacji:

Journal Article

MeSH Terms:

Tubulin*/genetics
Tubulin*/metabolism
Molecular Dynamics Simulation*
X-Rays ; Protein Isoforms/genetics ; Neurons/metabolism

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 49.

Tytuł:

Molecular Dynamics Mappings of the CCT/TRiC Complex-Mediated Protein Folding Cycle Using Diffracted X-ray Tracking.

Autorzy:

Araki K; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.
Watanabe-Nakayama T; WPI Nano Life Science Institute (WPI-NanoLSI), Kanazawa University, Kakuma-machi, Kanazawa 920-1192, Japan.
Sasaki D; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Chiba 277-8561, Japan.
Sasaki YC; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Chiba 277-8561, Japan.
Mio K; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.

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Źródło:

International journal of molecular sciences [Int J Mol Sci] 2023 Oct 03; Vol. 24 (19). Date of Electronic Publication: 2023 Oct 03.

Typ publikacji:

Journal Article

MeSH Terms:

Molecular Dynamics Simulation*
Protein Folding*
Animals ; X-Rays ; Group II Chaperonins/chemistry ; Group II Chaperonins/metabolism ; Chaperonins/metabolism ; Adenosine Triphosphate/metabolism ; Nucleotides ; Chaperonin Containing TCP-1/chemistry ; Protein Conformation ; Mammals/metabolism

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły

Skocz do pozycji: 50.

Tytuł:

Effects of Nitro-Oxidative Stress on Biomolecules: Part 1-Non-Reactive Molecular Dynamics Simulations.

Autorzy:

Ghasemitarei M; Department of Physics, Sharif University of Technology, Tehran 14588-89694, Iran.; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.
Ghorbi T; Department of Physics, Sharif University of Technology, Tehran 14588-89694, Iran.
Yusupov M; School of Engineering, New Uzbekistan University, Tashkent 100007, Uzbekistan.; School of Engineering, Central Asian University, Tashkent 111221, Uzbekistan.; Laboratory of Thermal Physics of Multiphase Systems, Arifov Institute of Ion-Plasma and Laser Technologies, Academy of Sciences of Uzbekistan, Tashkent 100125, Uzbekistan.; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.
Zhang Y; School of Electrical Engineering, Shandong University, Jinan 250061, China.
Zhao T; School of Electrical Engineering, Shandong University, Jinan 250061, China.
Shali P; Research Unit Plasma Technology, Department of Applied Physics, Faculty of Engineering and Agriculture, Ghent University, 9000 Ghent, Belgium.
Bogaerts A; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.

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Źródło:

Biomolecules [Biomolecules] 2023 Sep 11; Vol. 13 (9). Date of Electronic Publication: 2023 Sep 11.

Typ publikacji:

Journal Article; Review

MeSH Terms:

Molecular Dynamics Simulation*
Plasma Gases*/pharmacology
Oxidative Stress ; Reactive Oxygen Species ; Cell Membrane ; Cell Membrane Permeability ; Reactive Nitrogen Species

Czasopismo naukowe

• na półce

Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły