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Wyszukujesz frazę ""Molecular dynamics"" wg kryterium: Temat


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Tytuł :
The drip loss inhibitory mechanism of nanowarming in jumbo squid (Dosidicus gigas) mantles: protein structure and molecular dynamics simulation.
Autorzy :
Li Y; College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, China.
Bu Y; College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, China.
Guo H; College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, China.
Zhu W; College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, China.
Li J; Department of Chemistry, Chemical Engineering and Food Safety, Bohai University, Jinzhou, Liaoning, China.
Li X; College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, China.
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Źródło :
Journal of the science of food and agriculture [J Sci Food Agric] 2022 Aug 15; Vol. 102 (10), pp. 4313-4321. Date of Electronic Publication: 2022 Feb 01.
Typ publikacji :
Journal Article
MeSH Terms :
Ice*
Molecular Dynamics Simulation*
Animals ; Decapodiformes/chemistry ; Protein Conformation ; Proteins
Czasopismo naukowe
Tytuł :
A comparative study on aggregation and sedimentation of natural goethite and artificial Fe 3 O 4 nanoparticles in synthetic and natural waters based on extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory and molecular dynamics simulations.
Autorzy :
Wu A; College of Environment, Hohai University, Nanjing 210098, China; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Zhao X; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China. Electronic address: zhaoxiaoli_.
Yang C; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China; State Environment Protection Key Laboratory of Regional Eco-Process and Function Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Wang J; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Wang X; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Liang W; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Zhou L; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Teng M; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Niu L; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Tang Z; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Hou G; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Wu F; College of Environment, Hohai University, Nanjing 210098, China; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
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Źródło :
Journal of hazardous materials [J Hazard Mater] 2022 Aug 05; Vol. 435, pp. 128876. Date of Electronic Publication: 2022 Apr 07.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Nanoparticles*
Calcium Chloride ; Cations ; Iron Compounds ; Minerals
Czasopismo naukowe
Tytuł :
Structural Characterization of Dendriplexes In Vacuo: A Joint Ion Mobility/Molecular Dynamics Investigation.
Autorzy :
Saintmont F; Organic Synthesis & Mass Spectrometry Laboratory, Interdisciplinary Center for Mass Spectrometry (CISMa), Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.; Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, Research Institute for Science and Engineering of Materials, University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.
Hoyas S; Organic Synthesis & Mass Spectrometry Laboratory, Interdisciplinary Center for Mass Spectrometry (CISMa), Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.; Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, Research Institute for Science and Engineering of Materials, University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.
Rosu F; Univ. Bordeaux, CNRS, INSERM, Institut Européen de Chimie et Biologie (IECB, UAR3033, US001), 2 rue Robert Escarpait, 33607 Pessac, France.
Gabélica V; Univ. Bordeaux, CNRS, INSERM, Institut Européen de Chimie et Biologie (IECB, UAR3033, US001), 2 rue Robert Escarpait, 33607 Pessac, France.; Univ. Bordeaux, INSERM, CNRS, Acides Nucléiques Régulations Naturelle et Artificielle (ARNA, U1212, UMR5320), IECB, 2 rue Robert Escarpit, 33607 Pessac, France.
Brocorens P; Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, Research Institute for Science and Engineering of Materials, University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.
Gerbaux P; Organic Synthesis & Mass Spectrometry Laboratory, Interdisciplinary Center for Mass Spectrometry (CISMa), Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, 7000 Mons, Belgium.
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Źródło :
Journal of the American Society for Mass Spectrometry [J Am Soc Mass Spectrom] 2022 Aug 03; Vol. 33 (8), pp. 1555-1568. Date of Electronic Publication: 2022 Jul 24.
Typ publikacji :
Journal Article
MeSH Terms :
Ammonium Compounds*
Molecular Dynamics Simulation*
Ions/chemistry ; Phosphates ; Protons ; Solvents
Czasopismo naukowe
Tytuł :
The point mutation of the cholesterol trafficking membrane protein NPC1 may affect its proper function in more than a single step: Molecular dynamics simulation study.
Autorzy :
Yoon HJ; Department of Chemistry, Seoul National University, Seoul, the Republic of Korea.
Jeong J; Department of Chemistry, Sejong University, Seoul, the Republic of Korea.
Kim G; Department of Physics, Sejong University, Seoul, the Republic of Korea.
Lee HH; Department of Chemistry, Seoul National University, Seoul, the Republic of Korea. Electronic address: .
Jang S; Department of Chemistry, Sejong University, Seoul, the Republic of Korea. Electronic address: .
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2022 Aug; Vol. 99, pp. 107725. Date of Electronic Publication: 2022 Jul 09.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Point Mutation*
Carrier Proteins/chemistry ; Cholesterol/chemistry ; Cholesterol/metabolism ; Glycoproteins/chemistry ; Humans ; Intracellular Signaling Peptides and Proteins/metabolism ; Membrane Glycoproteins/chemistry ; Membrane Glycoproteins/genetics ; Membrane Glycoproteins/metabolism ; Membrane Proteins/metabolism ; Mutation ; Niemann-Pick C1 Protein/genetics ; Niemann-Pick C1 Protein/metabolism ; Vesicular Transport Proteins/genetics ; Vesicular Transport Proteins/metabolism
Czasopismo naukowe
Tytuł :
Construction of the small intestine on molecular dynamics simulation and preliminary exploration of drug intestinal absorption prediction.
Autorzy :
Shi Y; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Sheng M; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Zhou Q; School of Life Science, Beijing University of Chinese Medicine, Beijing 102488, China.
Liao Y; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Lv L; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Yang J; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Peng X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Cen S; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Dai X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China; Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine, Beijing Municipal Science & Technology Commission, Beijing 100029, China.
Shi X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China; Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine, Beijing Municipal Science & Technology Commission, Beijing 100029, China. Electronic address: xys_.
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2022 Aug; Vol. 99, pp. 107724. Date of Electronic Publication: 2022 Jul 05.
Typ publikacji :
Journal Article
MeSH Terms :
Intestinal Absorption*
Molecular Dynamics Simulation*
Cell Membrane Permeability ; Diffusion ; Intestine, Small/metabolism ; Pharmaceutical Preparations/metabolism
Czasopismo naukowe
Tytuł :
Molecular dynamics-based descriptors of 3-O-Sulfated Heparan sulfate as contributors of protein binding specificity.
Autorzy :
Danielsson A; Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Kogut MM; Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland; Intercollegiate Faculty of Biotechnology of University of Gdańsk and Medical University of Gdańsk, ul. Abrahama 58, 80-307 Gdańsk, Poland.
Maszota-Zieleniak M; Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Chopra P; Complex Carbohydrate Research Center, University of Georgia, Athens, GA 30602, USA.
Boons GJ; Complex Carbohydrate Research Center, University of Georgia, Athens, GA 30602, USA; Department of Chemistry, University of Georgia, Athens, GA 30602, USA; Department of Chemical Biology and Drug Discovery, Utrecht Institute for Pharmaceutical Sciences and Bijvoet Center for Biomolecular Research, Utrecht University, 3584 CG Utrecht, the Netherlands.
Samsonov SA; Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland. Electronic address: .
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2022 Aug; Vol. 99, pp. 107716. Date of Electronic Publication: 2022 Jun 23.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Sulfates*/chemistry
Sulfates*/metabolism
Glycosaminoglycans/chemistry ; Glycosaminoglycans/metabolism ; Heparitin Sulfate/metabolism ; Protein Binding
Czasopismo naukowe
Tytuł :
Dynamics of Human Serum Transferrin in Varying Physicochemical Conditions Explored by Using Molecular Dynamics Simulations.
Autorzy :
Indrakumar S; Technical University of Denmark, Department of Chemistry, 2800 Kgs. Lyngby, Denmark.
Kulakova A; Technical University of Denmark, Department of Chemistry, 2800 Kgs. Lyngby, Denmark.
Harris P; Technical University of Denmark, Department of Chemistry, 2800 Kgs. Lyngby, Denmark.
Peters GHJ; Technical University of Denmark, Department of Chemistry, 2800 Kgs. Lyngby, Denmark.
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Źródło :
Molecular pharmaceutics [Mol Pharm] 2022 Aug 01; Vol. 19 (8), pp. 2795-2806. Date of Electronic Publication: 2022 Jul 01.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Transferrin*/metabolism
Chlorides ; Excipients ; Humans ; Hydrogen-Ion Concentration ; Iron/metabolism ; Protein Conformation ; Scattering, Small Angle ; Sodium Chloride ; X-Ray Diffraction
Czasopismo naukowe
Tytuł :
Identifying potential inhibitors of biofilm-antagonistic proteins to promote biofilm formation: a virtual screening and molecular dynamics simulations approach.
Autorzy :
Mukhi M; WATER Laboratory, Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Puttaparthi, Andhra Pradesh, 515134, India.
Vishwanathan AS; WATER Laboratory, Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Puttaparthi, Andhra Pradesh, 515134, India. .
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Źródło :
Molecular diversity [Mol Divers] 2022 Aug; Vol. 26 (4), pp. 2135-2147. Date of Electronic Publication: 2021 Sep 21.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Proteins*/chemistry
Biofilms ; Ligands ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł :
In silico design of novel FAK inhibitors using integrated molecular docking, 3D-QSAR and molecular dynamics simulation studies.
Autorzy :
Shirvani P; Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Science, Isfahan University of Medical Science, Isfahan, Iran.
Fassihi A; Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Science, Isfahan University of Medical Science, Isfahan, Iran.; Bioinformatics Research Center, Isfahan university of Medical Science, Isfahan, Iran.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (13), pp. 5965-5982. Date of Electronic Publication: 2021 Jan 21.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Focal Adhesion Protein-Tyrosine Kinases ; Molecular Docking Simulation ; Pyrimidines
Czasopismo naukowe
Tytuł :
Exploring of paritaprevir and glecaprevir resistance due to A156T mutation of HCV NS3/4A protease: molecular dynamics simulation study.
Autorzy :
Boonma T; Supramolecular Chemistry Research Unit and Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, Thailand.; Department of Chemistry and Center of Excellence for Innovation in Chemistry (PERCH‒CIC), Faculty of Science, Mahasarakham University, Maha Sarakham, Thailand.
Nutho B; Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, Thailand.
Darai N; Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok, Thailand.
Rungrotmongkol T; Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok, Thailand.; Structural and Computational Biology Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok, Thailand.
Nunthaboot N; Supramolecular Chemistry Research Unit and Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, Thailand.; Department of Chemistry and Center of Excellence for Innovation in Chemistry (PERCH‒CIC), Faculty of Science, Mahasarakham University, Maha Sarakham, Thailand.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (12), pp. 5283-5294. Date of Electronic Publication: 2021 Jan 11.
Typ publikacji :
Journal Article
MeSH Terms :
Drug Resistance, Viral*/genetics
Molecular Dynamics Simulation*
Aminoisobutyric Acids ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Cyclopropanes ; Hepacivirus ; Lactams, Macrocyclic ; Leucine/analogs & derivatives ; Mutation ; Proline/analogs & derivatives ; Protease Inhibitors/pharmacology ; Quinoxalines ; Serine Proteases/genetics ; Serine Proteases/metabolism ; Sulfonamides ; Viral Nonstructural Proteins/chemistry
Czasopismo naukowe
Tytuł :
A recursive molecular docking coupled with energy-based pose-rescoring and MD simulations to identify h sGC βH-NOX allosteric modulators for cardiovascular dysfunctions.
Autorzy :
Khalid RR; Department of Biosciences, COMSATS University, Islamabad, Pakistan.; Department of Biostatistics and Medical Informatics, Acibadem M. A. A. University, Istanbul, Turkey.
Maryam A; Department of Biosciences, COMSATS University, Islamabad, Pakistan.
Çınaroğlu SS; Department of Biostatistics and Medical Informatics, Acibadem M. A. A. University, Istanbul, Turkey.; Department of Biochemistry, University of Oxford, Oxford, UK.
Siddiqi AR; Department of Biosciences, COMSATS University, Islamabad, Pakistan.
Sezerman OU; Department of Biostatistics and Medical Informatics, Acibadem M. A. A. University, Istanbul, Turkey.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (13), pp. 6128-6150. Date of Electronic Publication: 2021 Feb 01.
Typ publikacji :
Journal Article
MeSH Terms :
Cardiovascular Diseases*/drug therapy
Molecular Dynamics Simulation*
NADPH Oxidases*/chemistry
Soluble Guanylyl Cyclase*/chemistry
Humans ; Ligands ; Molecular Docking Simulation ; Protein Binding
Czasopismo naukowe
Tytuł :
Molecular dynamics of hERG channel: insights into understanding the binding of small molecules for detuning cardiotoxicity.
Autorzy :
Koulgi S; High Performance Computing - Medical and Bioinformatics Applications Group, Centre for Development of Advanced Computing, Panchawati, Pashan, Pune.
Jani V; High Performance Computing - Medical and Bioinformatics Applications Group, Centre for Development of Advanced Computing, Panchawati, Pashan, Pune.
Nair V
Saini JS; Novel Drug Discovery and Development, Lupin Research Park, Pune, India.
Phukan S; Novel Drug Discovery and Development, Lupin Research Park, Pune, India.
Sonavane U; High Performance Computing - Medical and Bioinformatics Applications Group, Centre for Development of Advanced Computing, Panchawati, Pashan, Pune.
Joshi R; High Performance Computing - Medical and Bioinformatics Applications Group, Centre for Development of Advanced Computing, Panchawati, Pashan, Pune.
Kamboj R; Novel Drug Discovery and Development, Lupin Research Park, Pune, India.
Palle V; Novel Drug Discovery and Development, Lupin Research Park, Pune, India.
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Źródło :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Aug; Vol. 40 (13), pp. 5996-6012. Date of Electronic Publication: 2021 Jan 26.
Typ publikacji :
Journal Article
MeSH Terms :
Ether-A-Go-Go Potassium Channels*/chemistry
Ether-A-Go-Go Potassium Channels*/genetics
Ether-A-Go-Go Potassium Channels*/metabolism
Molecular Dynamics Simulation*
Cardiotoxicity/etiology ; Humans ; Ligands ; Potassium Channel Blockers/pharmacology ; Terfenadine/pharmacology
Czasopismo naukowe
Tytuł :
Conformational flexibility of a free and TCR-bound pMHC-I protein investigated by long-term molecular dynamics simulations.
Autorzy :
Tomasiak L; Institute of Biosimulation and Bioinformatics, Center for Medical Statistics, Informatics and Intelligent Systems, Medical University of Vienna, Spitalgasse 23, 1090, Vienna, Austria.
Karch R; Institute of Biosimulation and Bioinformatics, Center for Medical Statistics, Informatics and Intelligent Systems, Medical University of Vienna, Spitalgasse 23, 1090, Vienna, Austria. .
Schreiner W; Institute of Biosimulation and Bioinformatics, Center for Medical Statistics, Informatics and Intelligent Systems, Medical University of Vienna, Spitalgasse 23, 1090, Vienna, Austria.
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Źródło :
BMC immunology [BMC Immunol] 2022 Jul 29; Vol. 23 (Suppl 1), pp. 36. Date of Electronic Publication: 2022 Jul 29.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Molecular Dynamics Simulation*
Receptors, Antigen, T-Cell*/metabolism
Histocompatibility Antigens ; Peptides/metabolism ; Protein Binding ; Protein Conformation
Czasopismo naukowe
Tytuł :
Molecular Dynamics Simulations of Curved Lipid Membranes.
Autorzy :
Larsen AH; Department of Neuroscience, University of Copenhagen, 2200 Copenhagen, Denmark.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2022 Jul 22; Vol. 23 (15). Date of Electronic Publication: 2022 Jul 22.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Lipid Bilayers*/chemistry
Molecular Dynamics Simulation*
Cell Membrane/metabolism ; Membranes/metabolism ; Proteins/analysis
Czasopismo naukowe
Tytuł :
Mechanistic Insights into the Mechanism of Inhibitor Selectivity toward the Dark Kinase STK17B against Its High Homology STK17A.
Autorzy :
Liu C; Department of Hepatic Surgery VI, Eastern Hepatobiliary Surgery Hospital, Second Military Medical University, Shanghai 200433, China.
Zhang Y; Department of Transplantation, Xinhua Hospital Affiliated to Shanghai Jiao Tong University, School of Medicine, Shanghai 200092, China.
Zhang Y; MD Cancer Center, Yue Yang Hospital of Integrative Traditional Chinese and Western Medicine, Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai 200437, China.
Liu Z; Department of Hepatic Surgery VI, Eastern Hepatobiliary Surgery Hospital, Second Military Medical University, Shanghai 200433, China.
Mao F; Tongji University Cancer Center, Shanghai Tenth People's Hospital, School of Medicine, Tongji University, Shanghai 200072, China.
Chai Z; Department of Hepatic Surgery VI, Eastern Hepatobiliary Surgery Hospital, Second Military Medical University, Shanghai 200433, China.; Department of Hepatic Surgery, Shanghai Geriatric Center, Shanghai 201104, China.; Liver Cancer Institute, Zhongshan Hospital, Fudan University, Key Laboratory of Carcinogenesis and Cancer Invasion (Fudan University), Ministry of Education, Shanghai 200032, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2022 Jul 21; Vol. 27 (14). Date of Electronic Publication: 2022 Jul 21.
Typ publikacji :
Journal Article
MeSH Terms :
Liver Neoplasms*
Molecular Dynamics Simulation*
Apoptosis Regulatory Proteins/metabolism ; Binding Sites ; Humans ; Ligands ; Molecular Docking Simulation ; Protein Binding ; Protein Serine-Threonine Kinases
Czasopismo naukowe
Tytuł :
Fewer Dimensions, More Structures for Improved Discrete Models of Dynamics of Free versus Antigen-Bound Antibody.
Autorzy :
Kabir KL; Department of Computer Science, George Mason University, Fairfax, VA 22030, USA.
Ma B; Engineering Research Center of Cell & Therapeutic Antibody School of Pharmacy, Shanghai Jiaotong University, Shanghai 200240, China.
Nussinov R; Computational Structural Biology Section, Cancer Innovation Laboratory, Frederick National Laboratory for Cancer Research, National Cancer Institute, Frederick, MD 21702, USA.
Shehu A; Department of Computer Science, George Mason University, Fairfax, VA 22030, USA.
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Źródło :
Biomolecules [Biomolecules] 2022 Jul 21; Vol. 12 (7). Date of Electronic Publication: 2022 Jul 21.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Molecular Dynamics Simulation*
Cluster Analysis ; Markov Chains
Czasopismo naukowe
Tytuł :
A Comparative Molecular Dynamics Study of Selected Point Mutations in the Shwachman-Bodian-Diamond Syndrome Protein SBDS.
Autorzy :
Spinetti E; Department of Physics, Trento Institute for Fundamental Physics and Applications, Frankfurt Institute for Advanced Studies, Ruth-Moufang-Straße 1, 60438 Frankfurt am Main, Germany.
Delre P; Institute of Crystallography, National Research Council of Italy, Via Amendola, 122/o, 70126 Bari, Italy.
Saviano M; Institute of Crystallography, National Research Council of Italy, Via Vivaldi, 43, 81100 Caserta, Italy.
Siliqi D; Institute of Crystallography, National Research Council of Italy, Via Amendola, 122/o, 70126 Bari, Italy.
Lattanzi G; Department of Physics, Trento Institute for Fundamental Physics and Applications, Frankfurt Institute for Advanced Studies, Ruth-Moufang-Straße 1, 60438 Frankfurt am Main, Germany.
Mangiatordi GF; Institute of Crystallography, National Research Council of Italy, Via Amendola, 122/o, 70126 Bari, Italy.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2022 Jul 19; Vol. 23 (14). Date of Electronic Publication: 2022 Jul 19.
Typ publikacji :
Journal Article
MeSH Terms :
Bone Marrow Diseases*/genetics
Molecular Dynamics Simulation*
Humans ; Mutation ; Point Mutation ; Proteins/metabolism ; Shwachman-Diamond Syndrome/genetics
Czasopismo naukowe
Tytuł :
Wangzaozin A, a potent novel microtubule stabilizer, targets both the taxane and laulimalide sites on β-tubulin through molecular dynamics simulations.
Autorzy :
Yang MH; College of Life Science, Northwest Normal University, Lanzhou 730070, Gansu, PR China.
Mao J; College of Life Science, Northwest Normal University, Lanzhou 730070, Gansu, PR China.
Zhu JH; College of Life Science, Northwest Normal University, Lanzhou 730070, Gansu, PR China.
Zhang H; College of Life Science, Northwest Normal University, Lanzhou 730070, Gansu, PR China. Electronic address: .
Ding L; College of Life Science, Northwest Normal University, Lanzhou 730070, Gansu, PR China. Electronic address: .
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Źródło :
Life sciences [Life Sci] 2022 Jul 15; Vol. 301, pp. 120583. Date of Electronic Publication: 2022 Apr 30.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Tubulin*/metabolism
Binding Sites ; Macrolides ; Microtubules/metabolism ; Molecular Docking Simulation ; Taxoids/pharmacology
Czasopismo naukowe
Tytuł :
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?
Autorzy :
Procacci P; Chemistry Department, University of Florence, Via Lastruccia n.3, I-50019 Sesto Firentino, Italy.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2022 Jul 11; Vol. 27 (14). Date of Electronic Publication: 2022 Jul 11.
Typ publikacji :
Journal Article
MeSH Terms :
Molecular Dynamics Simulation*
Entropy ; Thermodynamics
Czasopismo naukowe
Tytuł :
Excited-State Distortions Promote the Photochemical 4π-Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.
Autorzy :
Li J; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.
Lopez SA; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.
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Źródło :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2022 Jul 06; Vol. 28 (38), pp. e202200651. Date of Electronic Publication: 2022 May 25.
Typ publikacji :
Journal Article
MeSH Terms :
Fluorobenzenes*
Molecular Dynamics Simulation*
Machine Learning
Czasopismo naukowe

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