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Wyświetlanie 1-20 z 65758
Tytuł:
Anisotropic Friction in a Ligand-Protein Complex.
Autorzy:
Cai W; Institute of Physical Chemistry, University of Freiburg, Albertstr. 21, 79104 Freiburg, Germany.
Jäger M; Biomolecular Dynamics, Institute of Physics, University of Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg, Germany.
Bullerjahn JT; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Str. 3, 60438 Frankfurt am Main, Germany.
Hugel T; Institute of Physical Chemistry, University of Freiburg, Albertstr. 21, 79104 Freiburg, Germany.; Cluster of Excellence livMatS @ FIT - Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany.
Wolf S; Biomolecular Dynamics, Institute of Physics, University of Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg, Germany.
Balzer BN; Institute of Physical Chemistry, University of Freiburg, Albertstr. 21, 79104 Freiburg, Germany.; Cluster of Excellence livMatS @ FIT - Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany.; Freiburg Materials Research Center (FMF), University of Freiburg, Stefan-Meier-Str. 21, 79104 Freiburg, Germany.
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Źródło:
Nano letters [Nano Lett] 2023 May 24; Vol. 23 (10), pp. 4111-4119. Date of Electronic Publication: 2023 Mar 22.
Typ publikacji:
Journal Article
MeSH Terms:
Biotin*/chemistry
Molecular Dynamics Simulation*
Streptavidin/chemistry ; Friction ; Ligands ; Microscopy, Atomic Force
Czasopismo naukowe
Szczegóły
Tytuł:
Effects of pressure on microstructure evolution of liquid Fe-S-Bi alloy during rapid solidification: A molecular dynamics study.
Autorzy:
Qi Z; School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China.
Wang F; School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China. Electronic address: wang_.
Wang Y; School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China.
Wang Y; School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China.
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Jun; Vol. 121, pp. 108456. Date of Electronic Publication: 2023 Mar 21.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Alloys*
Glass ; Manganese ; Temperature
Czasopismo naukowe
Szczegóły
Tytuł:
Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening.
Autorzy:
Zhu J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China. Electronic address: .
Sun D; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Li X; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Jia L; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Cai Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Chen Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Jin J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
Yu L; School of Inspection and Testing Certification, Changzhou Vocational Institute of Engineering, Changzhou 213164, Jiangsu, China. Electronic address: .
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2023 Jun; Vol. 104, pp. 107879. Date of Electronic Publication: 2023 May 09.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Pharmacophore*
Molecular Docking Simulation ; Ligands ; Drug Design ; Phosphatidylinositol 3-Kinases ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Szczegóły
Tytuł:
In silico prediction of Antifungal compounds from Natural sources towards Lanosterol 14-alpha demethylase (CYP51) using Molecular docking and Molecular dynamic simulation.
Autorzy:
Sama-Ae I; School of Allied Health Sciences, Walailak University, 80161, Nakhon Si Thammarat, Thailand.
Pattaranggoon NC; Program in Bioinformatics and Computational Biology, Chulalongkorn University, 10330, Bangkok, Thailand.
Tedasen A; School of Allied Health Sciences, Walailak University, 80161, Nakhon Si Thammarat, Thailand; Research Excellence Center for Innovation and Health Product, Walailak University, 80161, Nakhon Si Thammarat, Thailand. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Jun; Vol. 121, pp. 108435. Date of Electronic Publication: 2023 Feb 16.
Typ publikacji:
Journal Article
MeSH Terms:
Antifungal Agents*/pharmacology
Antifungal Agents*/chemistry
Molecular Dynamics Simulation*
Molecular Docking Simulation ; Sterol 14-Demethylase/chemistry ; Sterol 14-Demethylase/metabolism ; Sterol 14-Demethylase/pharmacology ; Lanosterol/pharmacology ; Candida albicans ; Microbial Sensitivity Tests
Czasopismo naukowe
Szczegóły
Tytuł:
Interaction of neutral and protonated Tamoxifen with the DPPC lipid bilayer using molecular dynamics simulation.
Autorzy:
Karami L; Department of Cell and Molecular Biology, Faculty of Biological Sciences, Kharazmi University, Tehran, Iran. Electronic address: l_.
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Źródło:
Steroids [Steroids] 2023 Jun; Vol. 194, pp. 109225. Date of Electronic Publication: 2023 Mar 21.
Typ publikacji:
Journal Article
MeSH Terms:
Lipid Bilayers*/chemistry
Molecular Dynamics Simulation*
Tamoxifen*/chemistry
Tamoxifen*/pharmacology
Female ; Humans ; 1,2-Dipalmitoylphosphatidylcholine/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
In silico evaluation of geroprotective phytochemicals as potential sirtuin 1 interactors.
Autorzy:
Medoro A; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy.
Jafar TH; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy.
Ali S; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy.
Trung TT; Laboratory of Computation and Nanoscience, Dong Nai Technology University, Dong Nai, Vietnam.
Sorrenti V; Department of Pharmaceutical and Pharmacological Sciences, University of Padua, Padua, Italy.
Intrieri M; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy.
Scapagnini G; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy. Electronic address: .
Davinelli S; Department of Medicine and Health Sciences 'V. Tiberio,' University of Molise, Campobasso, Italy.
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Źródło:
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie [Biomed Pharmacother] 2023 May; Vol. 161, pp. 114425. Date of Electronic Publication: 2023 Feb 20.
Typ publikacji:
Journal Article
MeSH Terms:
Sirtuin 1*/metabolism
Molecular Dynamics Simulation*
Molecular Docking Simulation ; Phytochemicals/pharmacology ; Phytochemicals/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
Investigation of the effects of porosity and volume fraction on the atomic behavior of cancer cells and microvascular cells of 3DN5 and 5OTF macromolecular structures during hematogenous metastasis using the molecular dynamics method.
Autorzy:
Wang H; Department of Applied Engineering, Zhejiang Business College, Hangzhou, 310053, Zhejiang, China; Key Laboratory of Modern Acoustics (MOE), Department of Physics, Collaborative Innovation Centre of Advanced Microstructure, Nanjing University, Nanjing, 210093, Jiangsu, China. Electronic address: .
Alizadeh A; Department of Civil Engineering, College of Engineering, Cihan University-Erbil, Erbil, Iraq.
Abed AM; Air Conditioning and Refrigeration Techniques Engineering Department, Al-Mustaqbal University College, Babylon 51001, Iraq.
Piranfar A; Department of Mechanical Engineering, K. N. Toosi University of Technology, Tehran, Iran.
Smaisim GF; Department of Mechanical Engineering, Faculty of Engineering, University of Kufa, Iraq; Nanotechnology and Advanced Materials Research Unit (NAMRU), Faculty of Engineering, University of Kufa, Iraq.
Hadrawi SK; Refrigeration and Air-conditioning Technical Engineering Department, College of Technical Engineering, The Islamic University, Najaf, Iraq; Computer Engineering Department, Imam Reza University, Mashhad, Iran.
Zekri H; College of Engineering, The American University of Kurdistan, Duhok, Kurdistan Region, Iraq; Department of Mechanical Engineering, College of Engineering, University of Zakho, Zakho, Kurdistan Region, Iraq.
Toghraie D; Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Khomeinishahr, Iran. Electronic address: .
Hekmatifar M; Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Khomeinishahr, Iran.
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2023 May; Vol. 158, pp. 106832. Date of Electronic Publication: 2023 Apr 05.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Neoplasms*
Humans ; Porosity ; Molecular Docking Simulation
Czasopismo naukowe
Szczegóły
Tytuł:
MDSPACE: Extracting Continuous Conformational Landscapes from Cryo-EM Single Particle Datasets Using 3D-to-2D Flexible Fitting based on Molecular Dynamics Simulation.
Autorzy:
Vuillemot R; IMPMC-UMR 7590 CNRS, Sorbonne Université, Muséum National d'Histoire Naturelle, Paris, France; Department of Biochemistry & Pharmacology and Bio21 Molecular Science and Biotechnology Institute, The University of Melbourne, Victoria, Australia.
Mirzaei A; IMPMC-UMR 7590 CNRS, Sorbonne Université, Muséum National d'Histoire Naturelle, Paris, France.
Harastani M; IMPMC-UMR 7590 CNRS, Sorbonne Université, Muséum National d'Histoire Naturelle, Paris, France.
Hamitouche I; IMPMC-UMR 7590 CNRS, Sorbonne Université, Muséum National d'Histoire Naturelle, Paris, France.
Fréchin L; Centre for Integrative Biology, Department of Integrated Structural Biology, IGBMC-UMR 7104 CNRS, U964 Inserm, Université de Strasbourg, Strasbourg, France.
Klaholz BP; Centre for Integrative Biology, Department of Integrated Structural Biology, IGBMC-UMR 7104 CNRS, U964 Inserm, Université de Strasbourg, Strasbourg, France.
Miyashita O; RIKEN Center for Computational Science, Kobe, Japan.
Tama F; RIKEN Center for Computational Science, Kobe, Japan; Institute of Transformative Biomolecules, Graduate School of Science, Nagoya University, Nagoya, Japan; Department of Physics, Graduate School of Science, Nagoya University, Nagoya, Japan.
Rouiller I; Department of Biochemistry & Pharmacology and Bio21 Molecular Science and Biotechnology Institute, The University of Melbourne, Victoria, Australia.
Jonic S; IMPMC-UMR 7590 CNRS, Sorbonne Université, Muséum National d'Histoire Naturelle, Paris, France. Electronic address: .
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Źródło:
Journal of molecular biology [J Mol Biol] 2023 May 01; Vol. 435 (9), pp. 167951. Date of Electronic Publication: 2023 Jan 10.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Single Molecule Imaging*
Cryoelectron Microscopy/methods ; Protein Conformation
Czasopismo naukowe
Szczegóły
Tytuł:
Inhibition effect of 1-acetoxy-6α-(2-methylbutyryl)eriolanolide toward soluble epoxide hydrolase: Multispectral analysis, molecular dynamics simulation, biochemical, and in vitro cell-based studies.
Autorzy:
Zhang J; College of Pharmacy, Dalian Medical University, Dalian, China; School of Pharmaceutical Sciences, Health Science Center, Shenzhen University, Shenzhen, China.
Yang FY; Department of Neurosurgery, General Hospital of Northern Theater Command, Shenyang, China.
Zhu QM; College of Pharmacy, Dalian Medical University, Dalian, China.
Zhang WH; College of Pharmacy, Dalian Medical University, Dalian, China.
Zhang M; College of Pharmacy, Dalian Medical University, Dalian, China.
Yi J; College of Pharmacy, Dalian Medical University, Dalian, China.
Wang Y; College of Pharmacy, Dalian Medical University, Dalian, China.
Zhang HL; College of Pharmacy, Dalian Medical University, Dalian, China.
Liang GB; Department of Neurosurgery, General Hospital of Northern Theater Command, Shenyang, China. Electronic address: .
Yan JK; School of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang, China. Electronic address: .
Sun CP; College of Pharmacy, Dalian Medical University, Dalian, China. Electronic address: .
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Źródło:
International journal of biological macromolecules [Int J Biol Macromol] 2023 Apr 30; Vol. 235, pp. 123911. Date of Electronic Publication: 2023 Mar 04.
Typ publikacji:
Journal Article
MeSH Terms:
Epoxide Hydrolases*/chemistry
Molecular Dynamics Simulation*
Signal Transduction ; Gene Expression Regulation ; Tumor Necrosis Factor-alpha/metabolism
Czasopismo naukowe
Szczegóły
Tytuł:
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.
Autorzy:
Ashiru MA; Department of Chemical Sciences, Biochemistry Unit, College of Natural and Applied Sciences, Fountain University, Osogbo, Osun State, Nigeria.
Ogunyemi SO; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Temionu OR; Department of Medical Laboratory Technology, Lagos State College of Health Technology, Lagos, Lagos State, Nigeria.
Ajibare AC; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Cicero-Mfon NC; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Ihekuna OA; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Jagun MO; Department of Medical Laboratory Technology, Lagos State College of Health Technology, Lagos, Lagos State, Nigeria.
Abdulmumin L; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Adisa QK; Department of Chemical Sciences, Biochemistry Unit, College of Natural and Applied Sciences, Fountain University, Osogbo, Osun State, Nigeria.
Asibor YE; Faculty of Science, Department of Pure & Applied Chemistry, Osun State University, Osogbo, Osun State, Nigeria.
Okorie CJ; Faculty of Physical Sciences, Department of Pure & Industrial Chemistry, Nnamdi Azikiwe University, Awka, Anambra State, Nigeria.
Lawal MO; Faculty of Basic Medical Sciences, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Babalola MO; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Abdulrasaq IT; Faculty of Basic Medical Sciences, Department of Biochemistry, College of Medicine, University of Lagos, Lagos, Lagos State, Nigeria.
Salau LB; Faculty of Basic Medical Science, Department of Physiology, University of Lagos, Lagos, Nigeria.
Olatunji IO; Faculty of Basic Medical Sciences, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Bankole MA; Faculty of Basic Medical Sciences, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Daud AB; Faculty of Basic Medical Sciences, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Adeyemi AO; Department of Medical Laboratory Technology, Lagos State College of Health Technology, Lagos, Lagos State, Nigeria. .
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Źródło:
Journal of molecular modeling [J Mol Model] 2023 Apr 04; Vol. 29 (5), pp. 128. Date of Electronic Publication: 2023 Apr 04.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Lung Neoplasms*/drug therapy
Humans ; Molecular Docking Simulation ; ErbB Receptors ; Pharmacophore ; Protein Kinase Inhibitors/pharmacology ; Protein Kinase Inhibitors/therapeutic use ; Protein Kinase Inhibitors/chemistry ; Mutation ; Ligands
Czasopismo naukowe
Szczegóły
Tytuł:
Molecular dynamics simulation of thermal characteristics of globulin protein dissolved in dilute salt solutions using equilibrium and non-equilibrium methods.
Autorzy:
Peng H; School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Dang L; School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China. Electronic address: .
Toghraie D; Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran. Electronic address: .
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Źródło:
Journal of thermal biology [J Therm Biol] 2023 Apr; Vol. 113, pp. 103505. Date of Electronic Publication: 2023 Feb 11.
Typ publikacji:
Journal Article
MeSH Terms:
Globulins*
Molecular Dynamics Simulation*
Temperature ; Plant Proteins/chemistry ; Plant Proteins/metabolism ; Soybeans/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
Insights into the binding mechanism between α-TOH and CYP4F2: A homology modeling, molecular docking, and molecular dynamics simulation study.
Autorzy:
Liang L; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China.
Zheng Q; School of Pharmaceutical Sciences, Jilin University, Changchun, China.; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China.
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Źródło:
Journal of cellular biochemistry [J Cell Biochem] 2023 Apr; Vol. 124 (4), pp. 573-585. Date of Electronic Publication: 2023 Mar 15.
Typ publikacji:
Journal Article
MeSH Terms:
alpha-Tocopherol*/metabolism
Molecular Dynamics Simulation*
Humans ; Molecular Docking Simulation ; Cytochrome P450 Family 4/genetics ; Cytochrome P450 Family 4/metabolism ; Cytochrome P-450 Enzyme System/genetics ; Cytochrome P-450 Enzyme System/metabolism
Czasopismo naukowe
Szczegóły
Tytuł:
Enhanced stability of a disaggregated Aβ fibril on removal of ligand inhibits refibrillation: An all atom Molecular Dynamics simulation study.
Autorzy:
Gupta S; Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India.
Dasmahapatra AK; Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India; Centre for Nanotechnology, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India. Electronic address: .
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Źródło:
International journal of biological macromolecules [Int J Biol Macromol] 2023 Jun 15; Vol. 240, pp. 124481. Date of Electronic Publication: 2023 Apr 17.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Alzheimer Disease*/drug therapy
Humans ; Amyloid beta-Peptides/chemistry ; Ligands ; Protein Conformation, beta-Strand ; Peptide Fragments/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation.
Autorzy:
Patel LA; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM 87545, USA; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
Waybright TJ; National Cancer Institute RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., Frederick, MD 21702, USA.
Stephen AG; National Cancer Institute RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., Frederick, MD 21702, USA. Electronic address: .
Neale C; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. Electronic address: .
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2023 Jun; Vol. 104, pp. 107835. Date of Electronic Publication: 2023 Mar 01.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
GTPase-Activating Proteins*/genetics
GTPase-Activating Proteins*/chemistry
GTPase-Activating Proteins*/metabolism
Hydrolysis ; Guanosine Triphosphate/chemistry ; Catalysis ; Arginine/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations.
Autorzy:
Phengsakun G; School of Biomolecular Science and Engineering (BSE), Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan, Payupnai, 21210 Rayong, Thailand.
Boonyarit B; School of Information Science and Technology (IST), Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan, Payupnai, 21210 Rayong, Thailand.
Rungrotmongkol T; Center of Excellence in Biocatalyst and Sustainable Biotechnology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, 10330 Bangkok, Thailand; Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand.
Suginta W; School of Biomolecular Science and Engineering (BSE), Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan, Payupnai, 21210 Rayong, Thailand. Electronic address: .
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2023 Jun; Vol. 104, pp. 107856. Date of Electronic Publication: 2023 Mar 28.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Vibrio Infections*
Humans ; Animals ; Acetylglucosaminidase/chemistry ; Acetylglucosaminidase/metabolism ; Ligands ; Hydrophobic and Hydrophilic Interactions ; Molecular Docking Simulation
Czasopismo naukowe
Szczegóły
Tytuł:
A modified bonded model approach for molecular dynamics simulations of New Delhi Metallo-β-lactamase.
Autorzy:
Eshtiwi AA; College of Health and Life Sciences, Aston University, Birmingham, B4 7ET, UK.
Rathbone DL; College of Health and Life Sciences, Aston University, Birmingham, B4 7ET, UK. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Jun; Vol. 121, pp. 108431. Date of Electronic Publication: 2023 Feb 17.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Metalloproteins*/metabolism
Ligands ; beta-Lactamases/chemistry ; beta-Lactams ; Metals ; Anti-Bacterial Agents/chemistry ; beta-Lactamase Inhibitors/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
Insights into β 3 -adrenoceptor agonism through comprehensive in silico investigation.
Autorzy:
Luan J; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Medical Devices, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Hu B; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Wang H; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Liu H; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Wang S; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Chen L; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Li W; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China.
Wang J; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China. Electronic address: .
Cheng M; Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China; School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China. Electronic address: .
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2023 Jun; Vol. 104, pp. 107836. Date of Electronic Publication: 2023 Feb 22.
Typ publikacji:
Journal Article
MeSH Terms:
Receptors, Adrenergic, beta-3*/chemistry
Molecular Dynamics Simulation*
Animals ; Humans ; Molecular Docking Simulation ; Molecular Conformation
Czasopismo naukowe
Szczegóły
Tytuł:
Unpolarized laser method for infrared spectrum calculation of amide I CO bonds in proteins using molecular dynamics simulation.
Autorzy:
Man VH; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, 15261, USA. Electronic address: .
He X; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, 15261, USA.
Nguyen PH; CNRS, Université Paris Cité, UPR9080, Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Fondation Edmond de Rothschild, 13 Rue Pierre et Marie Curie, 75005, Paris, France.
Sagui C; Department of Physics, North Carolina State University, Raleigh, NC, 27695-8202, USA.
Roland C; Department of Physics, North Carolina State University, Raleigh, NC, 27695-8202, USA.
Xie XQ; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, 15261, USA.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, 15261, USA. Electronic address: .
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2023 Jun; Vol. 159, pp. 106902. Date of Electronic Publication: 2023 Apr 13.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms:
Molecular Dynamics Simulation*
Amides*/chemistry
Spectrophotometry, Infrared/methods ; Proteins/chemistry ; Peptides/chemistry ; Hydrogen Bonding
Czasopismo naukowe
Szczegóły
Tytuł:
Designing of 2,3-dihydrobenzofuran derivatives as inhibitors of PDE1B using pharmacophore screening, ensemble docking and molecular dynamics approach.
Autorzy:
Al-Nema M; Faculty of Pharmaceutical Sciences, UCSI University, Jalan Menara Gading, Taman Connaught, Cheras, 56000, Kuala Lumpur, Malaysia.
Gaurav A; Faculty of Pharmaceutical Sciences, UCSI University, Jalan Menara Gading, Taman Connaught, Cheras, 56000, Kuala Lumpur, Malaysia. Electronic address: .
Lee VS; Department of Chemistry, Faculty of Science, University of Malaya, 50603, Kuala Lumpur, Malaysia.
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2023 Jun; Vol. 159, pp. 106869. Date of Electronic Publication: 2023 Apr 03.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Pharmacophore*
Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Structure-Activity Relationship ; Cyclic Nucleotide Phosphodiesterases, Type 1/antagonists & inhibitors
Czasopismo naukowe
Szczegóły
Tytuł:
A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region.
Autorzy:
Jiang H; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 310024, China; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences (UCAS), 19 Yuquan Road, Beijing 100049, China.
Zu S; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences (UCAS), 19 Yuquan Road, Beijing 100049, China.
Lu Y; Center for Systems Biology, Department of Bioinformatics, School of Biology and Basic Medical Sciences, Soochow University, Suzhou 215123, China.
Sun Z; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; School of Life Science and Technology, Harbin Institute of Technology, Harbin 150001, China.
Adeerjiang A; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences (UCAS), 19 Yuquan Road, Beijing 100049, China.
Guo Q; Center for Systems Biology, Department of Bioinformatics, School of Biology and Basic Medical Sciences, Soochow University, Suzhou 215123, China.
Zhang H; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; School of Life Science and Technology, Shanghai Tech University, 100 Haike Road, Shanghai 201210, China.
Dong C; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences (UCAS), 19 Yuquan Road, Beijing 100049, China.
Wu Q; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.
Ding H; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.
Du D; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.
Wang M; Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Zhongshan 528437, China.
Liu C; School of Life Science and Technology, Harbin Institute of Technology, Harbin 150001, China.
Tang Y; Ensem Therapeutics, Inc, 200 Boston Ave, Medford, MA 02155, USA.
Liang Z; Center for Systems Biology, Department of Bioinformatics, School of Biology and Basic Medical Sciences, Soochow University, Suzhou 215123, China. Electronic address: .
Luo C; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 310024, China; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences (UCAS), 19 Yuquan Road, Beijing 100049, China; School of Life Science and Technology, Shanghai Tech University, 100 Haike Road, Shanghai 201210, China; Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Zhongshan 528437, China. Electronic address: .
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Źródło:
Journal of structural biology [J Struct Biol] 2023 Jun; Vol. 215 (2), pp. 107942. Date of Electronic Publication: 2023 Feb 11.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Guanine Nucleotides*
Protein Conformation ; Guanosine Triphosphate/chemistry
Czasopismo naukowe
Szczegóły
Wyświetlanie 1-20 z 65758

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