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


Tytuł :
Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view.
Autorzy :
Santos Chitolina L; Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas (LABIO), Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS), Av. Ipiranga 6681, Porto Alegre, RS, 90619-900, Brazil.; Instituto Nacional de Ciência e Tecnologia em Tuberculose (INCT-TB, PUCRS), Av. Ipiranga, Porto Alegre, RSRS, 668190160-091, Brazil.; Programa de Pós-Graduação em Biologia Celular e Molecular, PUCRS, Porto Alegre, RS, Brazil.
Norberto de Souza O; Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas (LABIO), Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS), Av. Ipiranga 6681, Porto Alegre, RS, 90619-900, Brazil.; Programa de Pós-Graduação em Biologia Celular e Molecular, PUCRS, Porto Alegre, RS, Brazil.
Basso LA; Instituto Nacional de Ciência e Tecnologia em Tuberculose (INCT-TB, PUCRS), Av. Ipiranga, Porto Alegre, RSRS, 668190160-091, Brazil.; Programa de Pós-Graduação em Biologia Celular e Molecular, PUCRS, Porto Alegre, RS, Brazil.
Saraiva Macedo Timmers LF; Programa de Pós-Graduação em Biotecnologia (PPGBiotec), Universidade do Vale do Taquari -Univates, Rua Avelino Talini, 171 - Bairro Universitário, Lajeado, RS, Brazil. .; Programa de Pós-Graduação em Ciências Médicas (PPGCM), Universidade do Vale do Taquari -Univates, Rua Avelino Talini, 171 - Bairro Universitário, Lajeado, RS, Brazil. .
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Źródło :
Journal of molecular modeling [J Mol Model] 2022 May 10; Vol. 28 (6), pp. 140. Date of Electronic Publication: 2022 May 10.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Mycobacterium tuberculosis*
Bacterial Proteins/chemistry ; Molecular Docking Simulation ; Oxidoreductases/metabolism
Czasopismo naukowe
Tytuł :
Application of molecular dynamics simulation in biomedicine.
Autorzy :
Wu X; Department of Biochemistry and Molecular Biology, Shantou University Medical College, Shantou, China.
Xu LY; Key Laboratory of Molecular Biology in High Cancer Incidence Coastal Area of Guangdong Higher Education Institutes, Shantou University Medical College, Shantou, China.; Cancer Research Center, Shantou University Medical College, Shantou, China.
Li EM; Department of Biochemistry and Molecular Biology, Shantou University Medical College, Shantou, China.; Key Laboratory of Molecular Biology in High Cancer Incidence Coastal Area of Guangdong Higher Education Institutes, Shantou University Medical College, Shantou, China.
Dong G; Department of Biochemistry and Molecular Biology, Shantou University Medical College, Shantou, China.; Medical Informatics Research Center, Shantou University Medical College, Shantou, China.
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Źródło :
Chemical biology & drug design [Chem Biol Drug Des] 2022 May; Vol. 99 (5), pp. 789-800. Date of Electronic Publication: 2022 Mar 17.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Molecular Dynamics Simulation*
Proteins*/chemistry
Drug Discovery ; Ligands ; Molecular Conformation ; Protein Conformation
Czasopismo naukowe
Tytuł :
Development of parameters compatible with the CHARMM36 force field for [Fe 4 S 4 ] clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019.
Autorzy :
da Silva TU; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
Pougy KC; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
Albuquerque MG; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
da Silva Lima CH; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
Machado SP; Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 May; Vol. 40 (8), pp. 3481-3491. Date of Electronic Publication: 2020 Nov 13.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Sulfur*
Adenosine ; Iron ; Oxidoreductases
Czasopismo naukowe
Tytuł :
NMMD: Efficient Cryo-EM Flexible Fitting Based on Simultaneous Normal Mode and Molecular Dynamics atomic displacements.
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, University of Melbourne, Victoria, Australia. Electronic address: https:.
Miyashita O; RIKEN Center for Computational Science, Japan.
Tama F; Department of Physics, Graduate School of Science and Institute of Transformative Bio-Molecules, Nagoya University, Japan. Electronic address: https:.
Rouiller I; Department of Biochemistry & Pharmacology and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Victoria, Australia. Electronic address: https:.
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] 2022 Apr 15; Vol. 434 (7), pp. 167483. Date of Electronic Publication: 2022 Feb 09.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Cryoelectron Microscopy/methods ; Crystallography, X-Ray ; Molecular Conformation ; Protein Conformation
Czasopismo naukowe
Tytuł :
Molecular Dynamics Simulation Studies on the Aggregation of Amyloid-β Peptides and Their Disaggregation by Ultrasonic Wave and Infrared Laser Irradiation.
Autorzy :
Okumura H; Exploratory Research Center on Life and Living Systems, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan.; Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan.; Department of Structural Molecular Science, SOKENDAI (The Graduate University for Advanced Studies), Okazaki 444-8787, Aichi, Japan.
Itoh SG; Exploratory Research Center on Life and Living Systems, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan.; Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8787, Aichi, Japan.; Department of Structural Molecular Science, SOKENDAI (The Graduate University for Advanced Studies), Okazaki 444-8787, Aichi, Japan.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2022 Apr 12; Vol. 27 (8). Date of Electronic Publication: 2022 Apr 12.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Amyloid beta-Peptides*/chemistry
Molecular Dynamics Simulation*
Protein Aggregation, Pathological*/metabolism
Alzheimer Disease ; Amyloid/chemistry ; Humans ; Lasers ; Peptide Fragments ; Ultrasonic Waves ; Water
Czasopismo naukowe
Tytuł :
Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies.
Autorzy :
Sanapalli BKR; Department of Pharmacology, Faculty of Pharmacy, Marwadi University, Rajkot, Gujarat, 360003, India. .
Yele V; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Marwadi University, Rajkot, Gujarat, 360003, India. .
Baldaniya L; Department of Pharmaceutics, Faculty of Pharmacy, Marwadi University, Rajkot, Gujarat, 360003, India.
Karri VVSR; Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, Tamil Nadu, 643001, India.
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Źródło :
Journal of molecular modeling [J Mol Model] 2022 Apr 12; Vol. 28 (5), pp. 117. Date of Electronic Publication: 2022 Apr 12.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Humans ; Ligands ; Molecular Docking Simulation ; Protein Kinase C beta
Czasopismo naukowe
Tytuł :
Study on the interaction between 2,6-dihydroxybenzoic acid nicotine salt and human serum albumin by multi-spectroscopy and molecular dynamics simulation.
Autorzy :
Li Z; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China; R&D Center of China Tobacco Yunnan Industrial Co., Ltd, No.367, Hongjin Road, Kunming 650231, China.
Zhao L; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China.
Sun Q; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China. Electronic address: .
Gan N; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China.
Zhang Q; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China. Electronic address: .
Yang J; R&D Center of China Tobacco Yunnan Industrial Co., Ltd, No.367, Hongjin Road, Kunming 650231, China.
Yi B; R&D Center of China Tobacco Yunnan Industrial Co., Ltd, No.367, Hongjin Road, Kunming 650231, China.
Liao X; R&D Center of China Tobacco Yunnan Industrial Co., Ltd, No.367, Hongjin Road, Kunming 650231, China.
Zhu D; R&D Center of China Tobacco Yunnan Industrial Co., Ltd, No.367, Hongjin Road, Kunming 650231, China.
Li H; School of Chemical Engineering, Sichuan University, Chengdu, Sichuan 610065, China.
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Źródło :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2022 Apr 05; Vol. 270, pp. 120868. Date of Electronic Publication: 2022 Jan 10.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Serum Albumin, Human*/metabolism
Binding Sites ; Circular Dichroism ; Humans ; Hydroxybenzoates ; Molecular Docking Simulation ; Nicotine ; Protein Binding ; Spectrometry, Fluorescence ; Spectroscopy, Fourier Transform Infrared ; Thermodynamics
Czasopismo naukowe
Tytuł :
SIRT1 activation by Taurine: in vitro evaluation, molecular docking and molecular dynamics simulation studies.
Autorzy :
Kp AD; Department of Food Safety and Analytical Quality Control Laboratory, CSIR - Central Food Technological Research Institute, Mysore, India; Academy of Scientific and Innovative Research (AcSIR), CSIR-HRDC, Ghaziabad, Uttar Pradesh, India.
Shimoga Janakirama AR; Plant Cell Biotechnology Department, CSIR-Central Food Technological Research Institute, Mysore, India.
Martin A; Department of Food Safety and Analytical Quality Control Laboratory, CSIR - Central Food Technological Research Institute, Mysore, India; Academy of Scientific and Innovative Research (AcSIR), CSIR-HRDC, Ghaziabad, Uttar Pradesh, India. Electronic address: .
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Źródło :
The Journal of nutritional biochemistry [J Nutr Biochem] 2022 Apr; Vol. 102, pp. 108948. Date of Electronic Publication: 2022 Jan 17.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Sirtuin 1*/genetics
Sirtuin 1*/metabolism
Humans ; Lipids ; Molecular Docking Simulation ; PPAR alpha/metabolism ; Peroxisome Proliferator-Activated Receptor Gamma Coactivator 1-alpha/genetics ; Peroxisome Proliferator-Activated Receptor Gamma Coactivator 1-alpha/metabolism ; RNA, Messenger/genetics ; Sterol Regulatory Element Binding Protein 1/genetics ; Sterol Regulatory Element Binding Protein 1/metabolism ; Taurine/pharmacology
Czasopismo naukowe
Tytuł :
Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations.
Autorzy :
Ahamad S; Translational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology (ICGEB), New Delhi, India.
Gupta D; Translational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology (ICGEB), New Delhi, India.
Kumar V; Amity Institute of Neuropsychology & Neurosciences (AINN), Amity University, Noida, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Apr; Vol. 40 (6), pp. 2430-2443. Date of Electronic Publication: 2020 Nov 03.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
COVID-19*/drug therapy
Molecular Dynamics Simulation*
Humans ; Molecular Docking Simulation ; Nucleocapsid ; SARS-CoV-2 ; Virion
Czasopismo naukowe
Tytuł :
Molecular dynamics revealed the effect of epoxy group on triglyceride digestion.
Autorzy :
Li X; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China.
Liu YJ; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China.
Nian BB; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China.
Cao XY; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China.
Tan CP; Department of Food Technology, Faculty of Food Science and Technology, University Putra Malaysia, Selangor 410500, Malaysia.
Liu YF; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China. Electronic address: .
Xu YJ; State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control, Jiangnan University, 1800 Lihu Road, Wuxi, Jiangsu 214122, China. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2022 Mar 30; Vol. 373 (Pt B), pp. 131285. Date of Electronic Publication: 2021 Oct 08.
Typ publikacji :
Journal Article
MeSH Terms :
Digestion*
Molecular Dynamics Simulation*
Emulsions ; Lipase/metabolism ; Triglycerides
Czasopismo naukowe
Tytuł :
Insights into the mechanism of flavor compound changes in strong flavor baijiu during storage by using the density functional theory and molecular dynamics simulation.
Autorzy :
Huang Z; College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China.
Zeng Y; College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China.
Sun Q; College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China.
Zhang W; College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China.
Wang S; National Engineering Research Center of Solid-State Brewing, Luzhou 646000, China; Luzhou Laojiao Co., Ltd., Luzhou 646000, China.
Shen C; National Engineering Research Center of Solid-State Brewing, Luzhou 646000, China; Luzhou Laojiao Co., Ltd., Luzhou 646000, China.
Shi B; College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2022 Mar 30; Vol. 373 (Pt B), pp. 131522. Date of Electronic Publication: 2021 Nov 02.
Typ publikacji :
Journal Article
MeSH Terms :
Flavoring Agents*
Molecular Dynamics Simulation*
Density Functional Theory ; Fermentation ; Taste
Czasopismo naukowe
Tytuł :
Atomistic Simulation of Lysozyme in Solutions Crowded by Tetraethylene Glycol: Force Field Dependence.
Autorzy :
Liu D; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Qiu Y; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Li Q; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Zhang H; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2022 Mar 25; Vol. 27 (7). Date of Electronic Publication: 2022 Mar 25.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Muramidase*
Polyethylene Glycols ; Proteins/chemistry ; Solutions ; Solvents/chemistry ; Water/chemistry
Czasopismo naukowe
Tytuł :
Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation.
Autorzy :
Gao J; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, Jiangsu, 221,004, PR, China. .
Wang Y; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, Jiangsu, 221,004, PR, China.
Li K; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, Jiangsu, 221,004, PR, China.
Zhang J; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, Jiangsu, 221,004, PR, China.
Geng X; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, Jiangsu, 221,004, PR, China.
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Źródło :
Journal of molecular modeling [J Mol Model] 2022 Mar 16; Vol. 28 (4), pp. 92. Date of Electronic Publication: 2022 Mar 16.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Proto-Oncogene Proteins c-myc*/chemistry
Proto-Oncogene Proteins c-myc*/genetics
Proto-Oncogene Proteins c-myc*/metabolism
DNA/metabolism ; Dimerization ; Protein Binding
Czasopismo naukowe
Tytuł :
Screening and Demulsification Mechanism of Fluorinated Demulsifier Based on Molecular Dynamics Simulation.
Autorzy :
Geng X; College of Petroleum Engineering, Southwest Petroleum University, Sichuan 610500, China.; College of Chemical Engineering and Safety, Binzhou University, Binzhou 256600, China.
Li C; College of Petroleum Engineering, Southwest Petroleum University, Sichuan 610500, China.
Zhang L; School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318, China.
Guo H; College of Chemical Engineering and Safety, Binzhou University, Binzhou 256600, China.
Shan C; College of Chemical Engineering and Safety, Binzhou University, Binzhou 256600, China.
Jia X; College of Chemical Engineering and Safety, Binzhou University, Binzhou 256600, China.; School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318, China.
Wei L; School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318, China.
Cai Y; Chambroad Chemical Industry Research Institute Co., Ltd., Binzhou 256505, China.
Han L; Chambroad Chemical Industry Research Institute Co., Ltd., Binzhou 256505, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2022 Mar 09; Vol. 27 (6). Date of Electronic Publication: 2022 Mar 09.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Petroleum*
Emulsions/chemistry ; Surface Tension ; Water/chemistry
Czasopismo naukowe
Tytuł :
Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation.
Autorzy :
Ma X; Graduate School of Pharmaceutical Sciences, Chiba University, 1-8-1 Inohana, Chuo-ku, Chiba 260-8675, Japan.
Higashi K; Graduate School of Pharmaceutical Sciences, Chiba University, 1-8-1 Inohana, Chuo-ku, Chiba 260-8675, Japan.
Fukuzawa K; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41, Ebara, Shinagawa, Tokyo 142-8501, Japan.
Ueda K; Graduate School of Pharmaceutical Sciences, Chiba University, 1-8-1 Inohana, Chuo-ku, Chiba 260-8675, Japan.
Kadota K; Osaka Medical and Pharmaceutical University, 4-20-1 Nasahara, Takatsuki, Osaka 569-1094, Japan.
Tozuka Y; Osaka Medical and Pharmaceutical University, 4-20-1 Nasahara, Takatsuki, Osaka 569-1094, Japan.
Yonemochi E; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41, Ebara, Shinagawa, Tokyo 142-8501, Japan.
Moribe K; Graduate School of Pharmaceutical Sciences, Chiba University, 1-8-1 Inohana, Chuo-ku, Chiba 260-8675, Japan. Electronic address: .
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Źródło :
International journal of pharmaceutics [Int J Pharm] 2022 Mar 05; Vol. 615, pp. 121477. Date of Electronic Publication: 2022 Jan 17.
Typ publikacji :
Journal Article
MeSH Terms :
Carbamazepine*
Molecular Dynamics Simulation*
Hydrogen Bonding ; Phase Transition
Czasopismo naukowe
Tytuł :
The role of temperature in the binding of the disordered epitope region of human thrombopoietin to antibody: A molecular dynamics simulations study.
Autorzy :
Badaya A; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India.
Sasidhar YU; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2022 Mar; Vol. 111, pp. 108098. Date of Electronic Publication: 2021 Nov 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Thrombopoietin*
Epitopes ; Humans ; Immunoglobulin Fab Fragments ; Protein Conformation ; Temperature
Czasopismo naukowe
Tytuł :
Computational studies to identify the common type-I and type-II inhibitors against the CDK8 enzyme.
Autorzy :
Ghosh A; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
Manhas A; Department of Chemistry, School of Technology, Pandit Deendayal Energy University (former PDPU), Gandhinagar, Gujarat, India.
Jha PC; School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India.
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Źródło :
Journal of cellular biochemistry [J Cell Biochem] 2022 Mar; Vol. 123 (3), pp. 628-643. Date of Electronic Publication: 2022 Jan 05.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Enzyme Inhibitors*/pharmacology
Molecular Dynamics Simulation*
Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Mutational landscape of K-Ras substitutions at 12th position-a systematic molecular dynamics approach.
Autorzy :
S UK; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
R B; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
D TK; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
Doss CGP; School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
Zayed H; Department of Biomedical Sciences, College of Health and Sciences, Qatar University, Doha, Qatar.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Mar; Vol. 40 (4), pp. 1571-1585. Date of Electronic Publication: 2020 Oct 09.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Mutation, Missense*
Guanosine Diphosphate/chemistry ; Guanosine Triphosphate/chemistry ; Mutation ; Proto-Oncogene Proteins p21(ras)/genetics ; Proto-Oncogene Proteins p21(ras)/metabolism
Czasopismo naukowe
Tytuł :
Unassisted N-acetyl-phenylalanine-amide transport across membrane with varying lipid size and composition: kinetic measurements and atomistic molecular dynamics simulation.
Autorzy :
Lee BL; Department of Chemistry, The University of Kansas, Lawrence, KS, USA.
Kuczera K; Department of Chemistry, The University of Kansas, Lawrence, KS, USA.; Department of Molecular Biosciences, The University of Kansas, Lawrence, KS, USA.
Lee KH; Department of Biology, Chowan University, Murfreesboro, NC, USA.
Childs EW; Department of Surgery, Morehouse School of Medicine, Atlanta, GA, USA.
Jas GS; Department of Pharmaceutical Chemistry, The University of Kansas, Lawrence, KS, USA.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Mar; Vol. 40 (4), pp. 1445-1460. Date of Electronic Publication: 2020 Oct 09.
Typ publikacji :
Journal Article
MeSH Terms :
Amides*
Molecular Dynamics Simulation*
Kinetics ; Lipid Bilayers/chemistry ; Phenylalanine ; Phosphatidylcholines/chemistry
Czasopismo naukowe
Tytuł :
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics.
Autorzy :
Avagliano D; Faculty of Chemistry, Institute of Theoretical Chemistry, University of Vienna, Währinger Straße 17, A-1180 Vienna, Austria.
Lorini E; Faculty of Chemistry, Institute of Theoretical Chemistry, University of Vienna, Währinger Straße 17, A-1180 Vienna, Austria.
González L; Faculty of Chemistry, Institute of Theoretical Chemistry, University of Vienna, Währinger Straße 17, A-1180 Vienna, Austria.; Vienna Research Platform on Accelerating Photoreaction Discovery, University of Vienna, Währinger Straße 17, A-1180 Vienna, Austria.
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Źródło :
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences [Philos Trans A Math Phys Eng Sci] 2022 May 16; Vol. 380 (2223), pp. 20200381. Date of Electronic Publication: 2022 Mar 28.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Czasopismo naukowe

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