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Wyszukujesz frazę ""Molecular Dynamics Simulation"" wg kryterium: Temat


Tytuł:
SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulations.
Autorzy:
Yu I; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama, Japan.; Department of Bioinformatics, Maebashi Institute of Technology, Maebashi, Gunma, Japan.
Mori T; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama, Japan.
Matsuoka D; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama, Japan.
Surblys D; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama, Japan.
Sugita Y; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Wako, Saitama, Japan.; Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Kobe, Hyogo, Japan.; Computational Biophysics Research Team, RIKEN Center for Computational Science, Kobe, Hyogo, Japan.
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Źródło:
Journal of computational chemistry [J Comput Chem] 2024 Mar 30; Vol. 45 (8), pp. 498-505. Date of Electronic Publication: 2023 Nov 15.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Software*
Computers
Czasopismo naukowe
Tytuł:
Effects of void defects on the mechanical properties of biphasic calcium phosphate nanoparticles: A molecular dynamics investigation.
Autorzy:
Zhang Q; MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, Sichuan, 610064, China.
Wang X; MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, Sichuan, 610064, China.
Yang M; College of Biomedical Engineering, Sichuan University, Chengdu 610064, China; Research Center for Materials Genome Engineering, Sichuan University, Chengdu 610065, China. Electronic address: .
Xu D; MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, Sichuan, 610064, China; Research Center for Materials Genome Engineering, Sichuan University, Chengdu 610065, China. Electronic address: .
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Źródło:
Journal of the mechanical behavior of biomedical materials [J Mech Behav Biomed Mater] 2024 Mar; Vol. 151, pp. 106385. Date of Electronic Publication: 2024 Jan 06.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Nanoparticles*/chemistry
Calcium Phosphates/chemistry ; Hydroxyapatites/chemistry ; Durapatite/chemistry ; Porosity
Czasopismo naukowe
Tytuł:
Molecular dynamics simulations at high temperatures of the Aeropyrum pernix L7Ae thermostable protein: Insight into the unfolding pathway.
Autorzy:
Benrezkallah D; Department of Basic Teachings in Sciences and Technologies (EBST), Faculty of Technology, Djillali Liabes University, Ben M'Hidi BP 89, Sidi Bel Abbes 22000, Algeria; LCPM Laboratory, Chemistry Department, Faculty of Exact and Applied Sciences, University Oran 1 Ahmed Ben Bella, El Mnaouer BP 1524, Oran 31000, Algeria. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Mar; Vol. 127, pp. 108700. Date of Electronic Publication: 2023 Dec 23.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Aeropyrum*
Temperature ; Protein Structure, Secondary ; Solvents/chemistry
Czasopismo naukowe
Tytuł:
Understanding the performance of RHO type zeolite membrane for CH 4 /N 2 separation based on molecular dynamics and deep neural network methods.
Autorzy:
Ghasemi F; Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran.
Alizadeh M; Department of Chemical Engineering, Sahand University of Technology, Tabriz, Iran.
Azamat J; Department of Chemistry Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran.
Erfan-Niya H; Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Mar; Vol. 127, pp. 108673. Date of Electronic Publication: 2023 Nov 17.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Zeolites*
Natural Gas ; Neural Networks, Computer ; Gases ; Methane ; Nitrogen
Czasopismo naukowe
Tytuł:
Unraveling the Interplay of Extracellular Domain Conformational Changes and Parathyroid Hormone Type 1 Receptor Activation in Class B1 G Protein-Coupled Receptors: Integrating Enhanced Sampling Molecular Dynamics Simulations and Markov State Models.
Autorzy:
Li M; School of Physics and Astronomy & Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240, China.; College of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.
Zhang X; College of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.
Li S; Centre in Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao 999078, China.
Guo J; Centre in Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao 999078, China.; Engineering Research Centre of Applied Technology on Machine Translation and Artificial Intelligence, Macao Polytechnic University, Macao 999078, China.
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Źródło:
ACS chemical neuroscience [ACS Chem Neurosci] 2024 Feb 21; Vol. 15 (4), pp. 844-853. Date of Electronic Publication: 2024 Feb 05.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Signal Transduction*
Receptor, Parathyroid Hormone, Type 1/chemistry ; Receptor, Parathyroid Hormone, Type 1/metabolism ; Amino Acid Sequence ; Protein Binding ; Receptors, G-Protein-Coupled/metabolism ; Parathyroid Hormone/chemistry ; Parathyroid Hormone/metabolism
Czasopismo naukowe
Tytuł:
Flavor Characteristics of Umami Peptides from Wuding Chicken Revealed by Molecular Dynamics Simulation.
Autorzy:
Jia R; College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China.; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
Yang Y; College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China.; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
Liao G; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
Wu H; College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China.; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
Yang C; College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China.; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
Wang G; College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China.; Livestock Product Processing and Engineering Technology Research Center of Yunnan Province, Yunnan Agricultural University, Kunming 650201, China.
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Źródło:
Journal of agricultural and food chemistry [J Agric Food Chem] 2024 Feb 21; Vol. 72 (7), pp. 3673-3682. Date of Electronic Publication: 2024 Jan 30.
Typ publikacji:
Journal Article
MeSH Terms:
Chickens*/metabolism
Molecular Dynamics Simulation*
Animals ; Receptors, G-Protein-Coupled/metabolism ; Peptides/chemistry ; Taste ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł:
Screening of the Antagonistic Activity of Potential Bisphenol A Alternatives toward the Androgen Receptor Using Machine Learning and Molecular Dynamics Simulation.
Autorzy:
Yang Z; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Wang L; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Yang Y; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Pang X; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Sun Y; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Liang Y; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
Cao H; Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, School of Environment and Health, Jianghan University, Wuhan 430056, China.
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Źródło:
Environmental science & technology [Environ Sci Technol] 2024 Feb 13; Vol. 58 (6), pp. 2817-2829. Date of Electronic Publication: 2024 Jan 30.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Receptors, Androgen*/metabolism
Phenols*
Humans ; Benzhydryl Compounds ; Machine Learning
Czasopismo naukowe
Tytuł:
How alginate lyase produces quasi-monodisperse oligosaccharides: A normal-mode-based docking and molecular dynamics simulation study.
Autorzy:
Xu H; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing City, Jiangsu, 211816, PR China; Now Studying in the State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen, 518055, PR China.
Gao Q; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing City, Jiangsu, 211816, PR China.
Li L; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing City, Jiangsu, 211816, PR China.
Su T; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing City, Jiangsu, 211816, PR China.
Ming D; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing City, Jiangsu, 211816, PR China. Electronic address: .
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Źródło:
Carbohydrate research [Carbohydr Res] 2024 Feb; Vol. 536, pp. 109022. Date of Electronic Publication: 2024 Jan 09.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Oligosaccharides*/metabolism
Polysaccharide-Lyases/metabolism ; Trisaccharides ; Alginates/metabolism ; Substrate Specificity ; Hydrogen-Ion Concentration
Czasopismo naukowe
Tytuł:
Identifying repurposed drugs as potential inhibitors of Apolipoprotein E: A bioinformatics approach to target complex diseases associated with lipid metabolism and neurodegeneration.
Autorzy:
Furkan M; Department of Biochemistry, Aligarh Muslim University, Aligarh, India.
Khan MS; Department of Biochemistry, College of Science, King Saud University, Saudi Arabia. Electronic address: .
Shahwan M; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates; Department of Clinical Sciences, College of Pharmacy and Health Sciences, Ajman University, Ajman, P.O. Box 346, United Arab Emirates. Electronic address: .
Hassan N; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates; Department of Clinical Sciences, College of Pharmacy and Health Sciences, Ajman University, Ajman, P.O. Box 346, United Arab Emirates. Electronic address: .
Yadav DK; Gachon Institute of Pharmaceutical Science and Department of Pharmacy, College of Pharmacy, Gachon University, Incheon, Republic of Korea. Electronic address: .
Anwar S; Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India.
Khan RH; Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh, India.
Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates. Electronic address: .
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Źródło:
International journal of biological macromolecules [Int J Biol Macromol] 2024 Feb; Vol. 259 (Pt 2), pp. 129167. Date of Electronic Publication: 2024 Jan 02.
Typ publikacji:
Journal Article
MeSH Terms:
Lipid Metabolism*
Molecular Dynamics Simulation*
Molecular Docking Simulation ; Computational Biology ; Apolipoproteins E
Czasopismo naukowe
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
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
Tytuł:
Molecular simulation for food protein-ligand interactions: A comprehensive review on principles, current applications, and emerging trends.
Autorzy:
Jin Z; State Key Laboratory of Marine Food Processing & Safety Control, College of Food Science and Engineering, Ocean University of China, Qingdao, China.
Wei Z; State Key Laboratory of Marine Food Processing & Safety Control, College of Food Science and Engineering, Ocean University of China, Qingdao, China.
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Źródło:
Comprehensive reviews in food science and food safety [Compr Rev Food Sci Food Saf] 2024 Jan; Vol. 23 (1), pp. e13280.
Typ publikacji:
Review; Journal Article
MeSH Terms:
Proteins*/chemistry
Molecular Dynamics Simulation*
Animals ; Ligands ; Molecular Docking Simulation ; Protein Binding
Czasopismo naukowe
Tytuł:
Unveiling local and global conformational changes and allosteric communications in SOD1 systems using molecular dynamics simulation and network analyses.
Autorzy:
Basith S; Department of Physiology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea. Electronic address: .
Manavalan B; Computational Biology and Bioinformatics Laboratory, Department of Integrative Biotechnology, College of Biotechnology and Bioengineering, Sungkyunkwan University, Suwon, 16419, Republic of Korea.
Lee G; Department of Physiology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea; Department of Molecular Science and Technology, Ajou University, Suwon, 16499, Republic of Korea. Electronic address: .
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2024 Jan; Vol. 168, pp. 107688. Date of Electronic Publication: 2023 Nov 15.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Amyotrophic Lateral Sclerosis*/genetics
Humans ; Superoxide Dismutase-1/genetics ; Superoxide Dismutase-1/metabolism ; Superoxide Dismutase/chemistry ; Superoxide Dismutase/genetics ; Superoxide Dismutase/metabolism ; Mutation ; Protein Folding
Czasopismo naukowe
Tytuł:
Discovery of small molecule c-Maf inhibitors using molecular docking-based virtual screening, molecular dynamics simulation, and biological evaluation.
Autorzy:
Hu Z; College of Medical Imaging, Xuzhou Medical University, Xuzhou, Jiangsu, China.
Zeng Y; Blood Diseases Institute, Xuzhou Medical University, Xuzhou, Jiangsu, China.
Zhang Y; Blood Diseases Institute, Xuzhou Medical University, Xuzhou, Jiangsu, China.
Zhang Q; The Second Affiliated Hospital of Xuzhou Medical University, Xuzhou, Jiangsu, China.
Xu J; The Second Affiliated Hospital of Xuzhou Medical University, Xuzhou, Jiangsu, China.
Liu L; College of Medical Imaging, Xuzhou Medical University, Xuzhou, Jiangsu, China.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2024 Jan; Vol. 103 (1), pp. e14403. Date of Electronic Publication: 2023 Nov 20.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Multiple Myeloma*/drug therapy
Sulfonylurea Compounds*
Humans ; Molecular Docking Simulation ; Sorafenib/pharmacology ; Proto-Oncogene Proteins c-maf
Czasopismo naukowe
Tytuł:
Investigating the ibrutinib resistance mechanism of L528W mutation on Bruton's tyrosine kinase via molecular dynamics simulations.
Autorzy:
Xu B; Department of Hematology, Dongguan Institute of Clinical Cancer Research, Affiliated Dongguan Hospital, Southern Medical University, Dongguan City, 523050, Guangdong Province, China; Dongguan Institute of Clinical Cancer Research, Dongguan Key Laboratory of Precision Diagnosis and Treatment for Tumors, Affiliated Dongguan Hospital, Southern Medical University, Dongguan City, 523050, Guangdong Province, China.
Liang L; Department of Intensive Care Unit, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan City, 523710, Guangdong Province, China.
Jiang Y; Department of Hematology, Dongguan Institute of Clinical Cancer Research, Affiliated Dongguan Hospital, Southern Medical University, Dongguan City, 523050, Guangdong Province, China; Dongguan Institute of Clinical Cancer Research, Dongguan Key Laboratory of Precision Diagnosis and Treatment for Tumors, Affiliated Dongguan Hospital, Southern Medical University, Dongguan City, 523050, Guangdong Province, China. Electronic address: .
Zhao Z; Department of Microbiology and Immunology of Basical Medicine of Guangdong Medical University, Dongguan City, 523808, Guangdong Province, China; Department of Intensive Care Unit, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan City, 523710, Guangdong Province, China. Electronic address: .
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Jan; Vol. 126, pp. 108623. Date of Electronic Publication: 2023 Sep 12.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Tyrosine Kinase Inhibitors*/pharmacology
Drug Resistance, Neoplasm*/genetics
Agammaglobulinaemia Tyrosine Kinase/genetics ; Mutation
Czasopismo naukowe
Tytuł:
Five similar anthocyanidin molecules display distinct disruptive effects and mechanisms of action on Aβ 1-42 protofibril: A molecular dynamic simulation study.
Autorzy:
Chen Y; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China.
Zhan C; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China.
Li X; MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China.
Pan T; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China.
Yao Y; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China.
Tan Y; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China.
Wei G; State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (Ministry of Education), Department of Physics, Fudan University, 2005 Songhu Road, Shanghai 200438, China. Electronic address: .
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Źródło:
International journal of biological macromolecules [Int J Biol Macromol] 2024 Jan; Vol. 256 (Pt 2), pp. 128467. Date of Electronic Publication: 2023 Nov 29.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Alzheimer Disease*
Humans ; Anthocyanins ; Protein Binding ; Amyloid beta-Peptides/metabolism ; Peptide Fragments/chemistry ; Amyloid
Czasopismo naukowe
Tytuł:
Molecular dynamics simulations of the solubility and conformation change of chitosan grafted polyacrylamide: Impact of grafting rate.
Autorzy:
Zhao W; State Key Laboratory of High-Efficient Mining and Safety of Metal Mines of Ministry of Education, University of Science and Technology Beijing, Beijing 100083, China; State Key Laboratory of Water Resource Protection and Utilization in Coal Mining, China.
Zou W; State Key Laboratory of Water Resource Protection and Utilization in Coal Mining, China; School of Civil and Resources Engineering, University of Science and Technology Beijing, Beijing 100083, China. Electronic address: .
Liu F; School of Civil and Resources Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Zhou F; Key Laboratory for Green Chemical Process of Ministry of Education, Wuhan Institute of Technology, Wuhan, 430073, China.
Altun NE; Middle East Technical University, Mining Engineering Department, Ankara, Turkey.
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Jan; Vol. 126, pp. 108660. Date of Electronic Publication: 2023 Nov 09.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Chitosan*/chemistry
Solubility ; Water
Czasopismo naukowe
Tytuł:
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone.
Autorzy:
Bouchouireb Z; Nantes Université, CNRS, CEISAM, UMR 6230, Nantes, France.
Thany SH; Université d'Orléans, LBLGC USC INRAE 1328, Orléans, France.
Le Questel JY; Nantes Université, CNRS, CEISAM, UMR 6230, Nantes, France.
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Źródło:
Journal of computational chemistry [J Comput Chem] 2024 Mar 15; Vol. 45 (7), pp. 377-391. Date of Electronic Publication: 2023 Nov 15.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Pesticides*
4-Butyrolactone/*analogs & derivatives
Pyridines ; Water
Czasopismo naukowe
Tytuł:
Role of Protonation States in the Stability of Molecular Dynamics Simulations of High-Resolution Membrane Protein Structures.
Autorzy:
Lasham J; Department of Physics, University of Helsinki, 00014 Helsinki, Finland.
Djurabekova A; Department of Physics, University of Helsinki, 00014 Helsinki, Finland.
Zickermann V; Institute of Biochemistry II, University Hospital, Goethe University, 60590 Frankfurt am Main, Germany.; Centre for Biomolecular Magnetic Resonance, Institute for Biophysical Chemistry, Goethe University, 60438 Frankfurt am Main, Germany.
Vonck J; Department of Structural Biology, Max Planck Institute of Biophysics, 60438 Frankfurt am Main, Germany.
Sharma V; Department of Physics, University of Helsinki, 00014 Helsinki, Finland.; HiLIFE Institute of Biotechnology, University of Helsinki, 00014 Helsinki, Finland.
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Źródło:
The journal of physical chemistry. B [J Phys Chem B] 2024 Mar 14; Vol. 128 (10), pp. 2304-2316. Date of Electronic Publication: 2024 Mar 02.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Membrane Proteins*
Protons ; Amino Acids/chemistry ; Molecular Conformation ; Protein Conformation
Czasopismo naukowe
Tytuł:
Advancing Molecular Dynamics: Toward Standardization, Integration, and Data Accessibility in Structural Biology.
Autorzy:
Caparotta M; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States.
Perez A; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States.
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Źródło:
The journal of physical chemistry. B [J Phys Chem B] 2024 Mar 14; Vol. 128 (10), pp. 2219-2227. Date of Electronic Publication: 2024 Feb 28.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Molecular Dynamics Simulation*
Publications*
Databases, Factual ; Reference Standards ; Biology
Czasopismo naukowe

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