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Tytuł :
Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH - Part A: Acidic pH.
Autorzy :
Abdollahi K; School of Science, RMIT University, Bundoora West Campus, Plenty Road, Melbourne, VIC 3083, Australia.
Condict L; School of Science, RMIT University, Bundoora West Campus, Plenty Road, Melbourne, VIC 3083, Australia.
Hung A; School of Science, RMIT University, Bundoora West Campus, Plenty Road, Melbourne, VIC 3083, Australia.
Kasapis S; School of Science, RMIT University, Bundoora West Campus, Plenty Road, Melbourne, VIC 3083, Australia. Electronic address: .
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Źródło :
Food chemistry [Food Chem] 2021 Oct 30; Vol. 360, pp. 130059. Date of Electronic Publication: 2021 May 11.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Lactoglobulins/*chemistry
Vanillic Acid/*chemistry
Animals ; Binding Sites ; Hydrogen-Ion Concentration ; Ligands ; Protein Binding ; Spectrometry, Fluorescence ; Spectroscopy, Fourier Transform Infrared ; Water/chemistry
Czasopismo naukowe
Tytuł :
Application of cation-π interactions in enzyme-substrate binding: Design, synthesis, biological evaluation, and molecular dynamics insights of novel hydrophilic substrates for NQO1.
Autorzy :
Gong Q; Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, 211198, China; Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Yu Q; Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, 211198, China; Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Wang N; Department of Medicinal Chemistry, College of Pharmacy, University of Minnesota-Twin Cities, Minneapolis, MN, USA.
Hu J; Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Wang P; Department of Pharmaceutical Engineering, China Pharmaceutical University, Nanjing, 211198, China.
Yang F; Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China.
Li T; Department of Pharmaceutical Engineering, China Pharmaceutical University, Nanjing, 211198, China.
You Q; Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, 211198, China. Electronic address: .
Li X; Department of Pharmaceutical Engineering, China Pharmaceutical University, Nanjing, 211198, China. Electronic address: .
Zhang X; Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, 211198, China; Department of Chemistry, China Pharmaceutical University, Nanjing, 211198, China. Electronic address: .
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Źródło :
European journal of medicinal chemistry [Eur J Med Chem] 2021 Oct 05; Vol. 221, pp. 113515. Date of Electronic Publication: 2021 May 06.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Design*
Molecular Dynamics Simulation*
Enzyme Inhibitors/*pharmacology
NAD(P)H Dehydrogenase (Quinone)/*antagonists & inhibitors
Pyrazines/*pharmacology
Apoptosis/drug effects ; Binding Sites/drug effects ; Cations/chemical synthesis ; Cations/chemistry ; Cations/pharmacology ; Cell Survival/drug effects ; Cells, Cultured ; Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Humans ; Hydrophobic and Hydrophilic Interactions ; Molecular Structure ; NAD(P)H Dehydrogenase (Quinone)/chemistry ; NAD(P)H Dehydrogenase (Quinone)/metabolism ; Pyrazines/chemical synthesis ; Pyrazines/chemistry ; Structure-Activity Relationship ; Substrate Specificity
Czasopismo naukowe
Tytuł :
Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis.
Autorzy :
Razzaghi-Asl N; Department of Medicinal Chemistry, School of Pharmacy, Ardabil University of Medical Sciences, Ardabil, Iran.
Ebadi A; Department of Medicinal Chemistry, School of Pharmacy, Medicinal Plants and Natural Products Research Center, Hamadan University of Medical Sciences, Hamadan, Iran.
Shahabipour S; Department of Medicinal Chemistry, School of Pharmacy, Ardabil University of Medical Sciences, Ardabil, Iran.
Gholamin D; Students Research Committee, School of Pharmacy, Ardabil University of Medical Sciences, Ardabil, Iran.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Oct; Vol. 39 (17), pp. 6633-6648. Date of Electronic Publication: 2020 Jul 24.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
COVID-19*
Molecular Dynamics Simulation*
Amino Acids ; Humans ; Molecular Docking Simulation ; RNA, Viral ; SARS-CoV-2
Czasopismo naukowe
Tytuł :
In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins.
Autorzy :
Alazmi M; Department of Computer Science, College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia.
Motwalli O; College of Computing and Informatics, Saudi Electronic University (SEU), Madinah, Kingdom of Saudi Arabia.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Oct; Vol. 39 (17), pp. 6761-6771. Date of Electronic Publication: 2020 Aug 07.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
COVID-19*
Molecular Dynamics Simulation*
COVID-19 Vaccines ; Humans ; Molecular Docking Simulation ; SARS-CoV-2
Czasopismo naukowe
Tytuł :
Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening.
Autorzy :
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran. Electronic address: .
Campiani G; Department of Excellence of Biotechnology, Chemistry and Pharmacy, 2018-2022, University of Siena, Via Aldo Moro 2, I-53100 Siena, Italy.
Calderone V; Department of Pharmacy, University of Pisa, Via Bonanno 6, I-56126 Pisa, Italy.
Brogi S; Department of Pharmacy, University of Pisa, Via Bonanno 6, I-56126 Pisa, Italy. Electronic address: .
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Oct; Vol. 137, pp. 104808. Date of Electronic Publication: 2021 Aug 26.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Histone Deacetylase Inhibitors/pharmacology ; Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA.
Autorzy :
Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil. Electronic address: .
Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil.
Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil.
Francischini IAG; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil.
Barcelos MP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil.
Dos Santos CBR; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá, AP, 68902-280, Brazil.
Costa LT; MolMod-CS, Institute of Chemistry, Federal Fluminense University, Outeiro de São João Batista, Niterói, Rio de Janeiro, Brazil.
Campos Rosa JM; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Institute of Biosanitary Research Ibs. GRANADA, University of Granada, 18071, Spain.
de Paula da Silva CHT; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil.
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Oct; Vol. 137, pp. 104817. Date of Electronic Publication: 2021 Aug 28.
Typ publikacji :
Journal Article
MeSH Terms :
Colchicine*
Molecular Dynamics Simulation*
Adipates ; Binding Sites ; Molecular Docking Simulation ; Succinates ; Tubulin Modulators/pharmacology
Czasopismo naukowe
Tytuł :
Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective.
Autorzy :
Paillares E; Unité des Toxines Bactériennes, UMR CNRS 2001, Institut Pasteur, 75015 Paris, France.; Université de Paris, Sorbonne Paris Cité, 75006 Paris, France.
Marechal M; Unité des Toxines Bactériennes, UMR CNRS 2001, Institut Pasteur, 75015 Paris, France.
Swistak L; Unité des Toxines Bactériennes, UMR CNRS 2001, Institut Pasteur, 75015 Paris, France.; Université de Paris, Sorbonne Paris Cité, 75006 Paris, France.
Tsoumtsa Meda L; Unité des Toxines Bactériennes, UMR CNRS 2001, Institut Pasteur, 75015 Paris, France.
Lemichez E; Unité des Toxines Bactériennes, UMR CNRS 2001, Institut Pasteur, 75015 Paris, France.
Malliavin TE; Unité de Bioinformatique Structurale, UMR CNRS 3528, Institut Pasteur, 75015 Paris, France.; Centre de Bioinformatique, Biostatistique et Biologie Intégrative, USR CNRS 3756, Institut Pasteur, 75015 Paris, France.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Sep 20; Vol. 22 (18). Date of Electronic Publication: 2021 Sep 20.
Typ publikacji :
Journal Article
MeSH Terms :
Catalytic Domain*
Molecular Dynamics Simulation*
Bacterial Toxins/*chemistry
Escherichia coli Proteins/*chemistry
Bacterial Toxins/genetics ; Bacterial Toxins/metabolism ; Escherichia coli Proteins/genetics ; Escherichia coli Proteins/metabolism ; Isomerism ; Molecular Docking Simulation ; Protein Binding ; rhoA GTP-Binding Protein/chemistry ; rhoA GTP-Binding Protein/metabolism
Czasopismo naukowe
Tytuł :
Virtual Alanine Scan of the Main Protease Active Site in Severe Acute Respiratory Syndrome Coronavirus 2.
Autorzy :
Nakayoshi T; Graduate School of Information Sciences, Hiroshima City University, 3-4-1 Ozukahigashi, Asaminami-ku, Hiroshima 731-3194, Hiroshima, Japan.; Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tempaku-ku, Nagoya 468-8503, Aichi, Japan.
Kato K; Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tempaku-ku, Nagoya 468-8503, Aichi, Japan.; Faculty of Pharmaceutical Sciences, Shonan University of Medical Sciences, 16-48 Kamishinano, Totsuka-ku, Yokohama 244-0806, Kanagawa, Japan.
Kurimoto E; Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tempaku-ku, Nagoya 468-8503, Aichi, Japan.
Oda A; Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tempaku-ku, Nagoya 468-8503, Aichi, Japan.; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita 565-0871, Osaka, Japan.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Sep 11; Vol. 22 (18). Date of Electronic Publication: 2021 Sep 11.
Typ publikacji :
Journal Article
MeSH Terms :
COVID-19*/enzymology
COVID-19*/genetics
Coronavirus 3C Proteases*/chemistry
Coronavirus 3C Proteases*/genetics
Molecular Dynamics Simulation*
Mutation, Missense*
SARS-CoV-2*/enzymology
SARS-CoV-2*/genetics
Alanine ; Amino Acid Substitution ; Catalytic Domain/genetics ; Humans
Czasopismo naukowe
Tytuł :
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.
Autorzy :
Pooventhiran T; Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
Marondedze EF; Department of Chemical Sciences, Doornfontein Campus, University of Johannesburg, P. O. Box 17011, Johannesburg, 2028, South Africa.
Govender PP; Department of Chemical Sciences, Doornfontein Campus, University of Johannesburg, P. O. Box 17011, Johannesburg, 2028, South Africa.
Bhattacharyya U; Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
Rao DJ; Department of Physics, Dr. Lankapalli Bullayya College, Visakhapatnam, Andhra Pradesh, India.
Aazam ES; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 23622, Saudi Arabia.
Kuthanapillil JM; Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
E TJ; Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
Thomas R; Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India. .
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Źródło :
Journal of molecular modeling [J Mol Model] 2021 Sep 04; Vol. 27 (10), pp. 276. Date of Electronic Publication: 2021 Sep 04.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Protons*
Piperidines/*chemistry
Pyridines/*chemistry
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
SARS-CoV-2/metabolism ; Viral Proteins/metabolism
Czasopismo naukowe
Tytuł :
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review.
Autorzy :
Mollahosseini A; Department of Chemical and Biological Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, Saskatchewan, S7N 5A9, Canada.
Abdelrasoul A; Department of Chemical and Biological Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, Saskatchewan, S7N 5A9, Canada; Division of Biomedical Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, Saskatchewan, S7N 5A9, Canada. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Sep; Vol. 107, pp. 107947. Date of Electronic Publication: 2021 Jun 05.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't; Review
MeSH Terms :
Molecular Dynamics Simulation*
Nanocomposites*
Membranes, Artificial ; Porosity
Czasopismo naukowe
Tytuł :
Graph convolutional network approach to investigate potential selective Limk1 inhibitors.
Autorzy :
Zhong W; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; School of Biomedical Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China.
Zhao L; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; Department of Clinical Laboratory, The Sixth Affiliated Hospital, Sun Yat-sen University, Guangzhou, Guangdong, 510655, China.
Yang Z; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China.
Yu-Chian Chen C; Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, Guangdong, 510275, China; Department of Medical Research, China Medical University Hospital, Taichung, 40447, Taiwan; Department of Bioinformatics and Medical Engineering, Asia University, Taichung, 41354, Taiwan. Electronic address: .
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Sep; Vol. 107, pp. 107965. Date of Electronic Publication: 2021 Jun 16.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
Effect of pH and temperature on the aggregation behaviour of dirhamnolipid biosurfactant. An experimental and molecular dynamics study.
Autorzy :
Ortiz J; Departamento de Bioquímica y Biología Molecular-A, Facultad de Veterinaria, Universidad de Murcia, Campus de Espinardo, E-30100 Murcia, Spain.
Oliva A; Departamento de Bioquímica y Biología Molecular-A, Facultad de Veterinaria, Universidad de Murcia, Campus de Espinardo, E-30100 Murcia, Spain.
Teruel JA; Departamento de Bioquímica y Biología Molecular-A, Facultad de Veterinaria, Universidad de Murcia, Campus de Espinardo, E-30100 Murcia, Spain.
Aranda FJ; Departamento de Bioquímica y Biología Molecular-A, Facultad de Veterinaria, Universidad de Murcia, Campus de Espinardo, E-30100 Murcia, Spain.
Ortiz A; Departamento de Bioquímica y Biología Molecular-A, Facultad de Veterinaria, Universidad de Murcia, Campus de Espinardo, E-30100 Murcia, Spain. Electronic address: .
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Źródło :
Journal of colloid and interface science [J Colloid Interface Sci] 2021 Sep; Vol. 597, pp. 160-170. Date of Electronic Publication: 2021 Apr 05.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Surface-Active Agents*
Calorimetry, Differential Scanning ; Glycolipids ; Hydrogen-Ion Concentration ; Spectroscopy, Fourier Transform Infrared ; Temperature
Czasopismo naukowe
Tytuł :
Thermal conductivity of random polycrystalline BC 3 nanosheets: A step towards realistic simulation of 2D structures.
Autorzy :
Fooladpanjeh S; Department of Mechanical Engineering, Shahrood Branch, Islamic Azad University, Shahrood, Iran.
Yousefi F; Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran.
Molaei F; Mining and Geological Engineering Department, The University of Arizona, Arizona, USA.
Zarghami Dehaghani M; Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran.
Sajadi SM; Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Iraq; Department of Phytochemistry, SRC, Soran University, KRG, Iraq.
Abida O; College of Engineering and Technology, American University of the Middle East, Kuwait.
Habibzadeh S; Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.
Hamed Mashhadzadeh A; Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan. Electronic address: .
Saeb MR; Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran.
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Źródło :
Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Sep; Vol. 107, pp. 107977. Date of Electronic Publication: 2021 Jun 25.
Typ publikacji :
Journal Article
MeSH Terms :
Boron Compounds*
Molecular Dynamics Simulation*
Temperature ; Thermal Conductivity
Czasopismo naukowe
Tytuł :
Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies.
Autorzy :
Rajagopal K; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Varakumar P; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Aparna B; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Byran G; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
Jupudi S; Department of Pharmaceutical Chemistry, JSS College of Pharmacy [A Constituent College of JSS Academy of Higher Education & Research-(Deemed to be University)], Ooty, Tamilnadu, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2021 Sep; Vol. 39 (15), pp. 5551-5562. Date of Electronic Publication: 2020 Jul 28.
Typ publikacji :
Journal Article
MeSH Terms :
COVID-19*/drug therapy
Molecular Dynamics Simulation*
Amsacrine/analogs & derivatives ; Humans ; Molecular Docking Simulation ; Oxazines ; Protease Inhibitors ; SARS-CoV-2
SCR Protocol :
COVID-19 drug treatment
Czasopismo naukowe
Tytuł :
Mild adsorption of carbon nitride (C 3 N 3 ) nanosheet on a cellular membrane reveals its suitable biocompatibility.
Autorzy :
Lin G; College of Physical Science and Technology, Yangzhou University, Jiangsu, 225009, China.
Duan M; College of Physical Science and Technology, Yangzhou University, Jiangsu, 225009, China.
Perez-Aguilar JM; School of Chemical Sciences, Meritorious Autonomous University of Puebla (BUAP), University City, Puebla 72570, Mexico. Electronic address: .
Gu Z; College of Physical Science and Technology, Yangzhou University, Jiangsu, 225009, China. Electronic address: .
Tu Y; College of Physical Science and Technology, Yangzhou University, Jiangsu, 225009, China.
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Źródło :
Colloids and surfaces. B, Biointerfaces [Colloids Surf B Biointerfaces] 2021 Sep; Vol. 205, pp. 111896. Date of Electronic Publication: 2021 Jun 02.
Typ publikacji :
Journal Article
MeSH Terms :
Lipid Bilayers*
Molecular Dynamics Simulation*
Adsorption ; Cell Membrane ; Nitriles
Czasopismo naukowe
Tytuł :
Structural and functional analysis of disease-associated mutations in GOT1 gene: An in silico study.
Autorzy :
Saxena S; Department of Biotechnology, Ramaiah Institute of Technology, Bengaluru, 560054, Karnataka, India.
Achyuth B S; Department of Biotechnology, Ramaiah Institute of Technology, Bengaluru, 560054, Karnataka, India.
Murthy TPK; Department of Biotechnology, Ramaiah Institute of Technology, Bengaluru, 560054, Karnataka, India. Electronic address: .
Chandramohan V; Department of Biotechnology, Siddaganga Institute of Technology, Tumakuru, 572103, Karnataka, India.
Yadav AK; Department of Biotechnology and Bioinformatics, Jaypee University of Information Technology (JUIT), Solan, 173234, Himachal Pradesh, India.
Singh TR; Department of Biotechnology and Bioinformatics, Jaypee University of Information Technology (JUIT), Solan, 173234, Himachal Pradesh, India.
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Źródło :
Computers in biology and medicine [Comput Biol Med] 2021 Sep; Vol. 136, pp. 104695. Date of Electronic Publication: 2021 Jul 29.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Polymorphism, Single Nucleotide*/genetics
Aspartate Aminotransferase, Cytoplasmic ; Humans ; Mutation
Czasopismo naukowe
Tytuł :
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor.
Autorzy :
Delgado JM; Department of Cell Biology, Microbiology and Molecular Biology, University of South Florida, Tampa, Florida, USA.
Duro N; Department of Cell Biology, Microbiology and Molecular Biology, University of South Florida, Tampa, Florida, USA.
Rogers DM; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA.
Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, Luxembourg, Luxembourg.
Pandit SA; Department of Physics, University of South Florida, Tampa, Florida, USA.
Varma S; Department of Cell Biology, Microbiology and Molecular Biology, University of South Florida, Tampa, Florida, USA.; Department of Physics, University of South Florida, Tampa, Florida, USA.
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Źródło :
Proteins [Proteins] 2021 Sep; Vol. 89 (9), pp. 1134-1144. Date of Electronic Publication: 2021 Apr 26.
Typ publikacji :
Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Molecular Dynamics Simulation*
Angiotensin-Converting Enzyme 2/*chemistry
Angiotensin-Converting Enzyme 2/*metabolism
SARS-CoV-2/*chemistry
SARS-CoV-2/*metabolism
Spike Glycoprotein, Coronavirus/*chemistry
Spike Glycoprotein, Coronavirus/*metabolism
Allosteric Regulation ; Humans ; Mutation ; Protein Binding ; Receptors, Virus/chemistry ; Receptors, Virus/metabolism ; Thermodynamics
Czasopismo naukowe
Tytuł :
Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes.
Autorzy :
Mazurek AH; Department of Physical Chemistry, Chair of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Doctoral School, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Szeleszczuk Ł; Department of Physical Chemistry, Chair of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Gubica T; Department of Physical Chemistry, Chair of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Aug 30; Vol. 22 (17). Date of Electronic Publication: 2021 Aug 30.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Molecular Dynamics Simulation*
Cyclodextrins/*analysis
Cyclodextrins/*chemistry
Molecular Structure
Czasopismo naukowe
Tytuł :
Natural soluble epoxide hydrolase inhibitors from Inula britanica and their potential interactions with soluble epoxide hydrolase: Insight from inhibition kinetics and molecular dynamics.
Autorzy :
Zhao WY; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Yan JJ; Wuya College of Innovation, Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, China.
Zhang M; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Wang C; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Feng L; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Lv X; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Huo XK; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China.
Sun CP; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China. Electronic address: .
Chen LX; Wuya College of Innovation, Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, China. Electronic address: .
Ma XC; Dalian Key Laboratory of Metabolic Target Characterization and Traditional Chinese Medicine Intervention, College of Pharmacy, College (Institute) of Integrative Medicine, Dalian Medical University, Dalian, China; Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, China. Electronic address: .
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Źródło :
Chemico-biological interactions [Chem Biol Interact] 2021 Aug 25; Vol. 345, pp. 109571. Date of Electronic Publication: 2021 Jul 01.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Biological Products/*metabolism
Biological Products/*pharmacology
Epoxide Hydrolases/*antagonists & inhibitors
Epoxide Hydrolases/*metabolism
Inula/*chemistry
Enzyme Inhibitors/metabolism ; Enzyme Inhibitors/pharmacology ; Epoxide Hydrolases/chemistry ; Kinetics ; Molecular Docking Simulation ; Protein Binding ; Protein Conformation ; Solubility
Czasopismo naukowe
Tytuł :
Decreased Interactions between Calmodulin and a Mutant Huntingtin Model Might Reduce the Cytotoxic Level of Intracellular Ca : A Molecular Dynamics Study.
Autorzy :
Moldovean SN; Faculty of Physics, Babeş-Bolyai University, Str. M. Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania.; Institute for Research, Development and Innovation in Applied Natural Sciences, Babeș-Bolyai University, Str. Fântânele 30, RO-400327 Cluj-Napoca, Romania.
Chiş V; Faculty of Physics, Babeş-Bolyai University, Str. M. Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania.; Institute for Research, Development and Innovation in Applied Natural Sciences, Babeș-Bolyai University, Str. Fântânele 30, RO-400327 Cluj-Napoca, Romania.
Pokaż więcej
Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Aug 21; Vol. 22 (16). Date of Electronic Publication: 2021 Aug 21.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Calcium/*metabolism
Calmodulin/*metabolism
Huntingtin Protein/*metabolism
Huntingtin Protein/genetics ; Mutation
Czasopismo naukowe

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