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


Tytuł :
Law and mechanism analysis of biodegradability of polychlorinated naphthalenes based on principal component analysis, QSAR models, molecular docking and molecular dynamics simulation.
Autorzy :
Gu W; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. Electronic address: .
Li Q; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. Electronic address: .
Li Y; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. Electronic address: .
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Źródło :
Chemosphere [Chemosphere] 2020 Mar; Vol. 243, pp. 125427. Date of Electronic Publication: 2019 Nov 20.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1298 (Electronic) Linking ISSN: 00456535 NLM ISO Abbreviation: Chemosphere Subsets: MEDLINE
MeSH Terms :
Biodegradation, Environmental*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Principal Component Analysis*
Quantitative Structure-Activity Relationship*
Naphthalenes/*metabolism
Naphthalenes/analysis ; Spectrophotometry, Infrared ; Spectrum Analysis, Raman
Czasopismo naukowe
Tytuł :
Molecular dynamics simulations of alkaline earth metal ions binding to DNA reveal ion size and hydration effects.
Autorzy :
Long MP; Department of Chemistry and Biochemistry, University of Central Arkansas, Conway, Arkansas 72035, USA. .
Alland S; Department of Chemistry and Biochemistry, University of Central Arkansas, Conway, Arkansas 72035, USA. .
Martin ME; Department of Chemistry and Biochemistry, University of Central Arkansas, Conway, Arkansas 72035, USA. .
Isborn CM; Chemistry and Chemical Biology, University of California Merced, Merced, California 95343, USA.
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Mar 11; Vol. 22 (10), pp. 5584-5596.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
DNA/*chemistry
Ions/*chemistry
Metals/*chemistry
Metals, Alkaline Earth/*chemistry
Water/*chemistry
Czasopismo naukowe
Tytuł :
Molecular dynamics simulations reveal distinct differences in conformational dynamics and thermodynamics between the unliganded and CD4-bound states of HIV-1 gp120.
Autorzy :
Li Y; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. , Dali University, Dali 671003, China.
Deng L; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. .
Liang J; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. .
Dong GH; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. .
Xia YL; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. .
Fu YX; Human Genetics Center and Division of Biostatistics, School of Public Health, The University of Texas Health Science Center, Houston, USA. .
Liu SQ; State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan & School of Life Sciences, Yunnan University, Kunming 650091, China. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Mar 11; Vol. 22 (10), pp. 5548-5560.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Thermodynamics*
CD4 Antigens/*metabolism
HIV Envelope Protein gp120/*metabolism
Ligands ; Protein Binding ; Protein Conformation
Czasopismo naukowe
Tytuł :
The binding mode of vilazodone in the human serotonin transporter elucidated by ligand docking and molecular dynamics simulations.
Autorzy :
Zhang Y; School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China. .
Zheng G
Fu T
Hong J
Li F
Yao X
Xue W
Zhu F
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Mar 07; Vol. 22 (9), pp. 5132-5144. Date of Electronic Publication: 2020 Feb 19.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Serotonin Plasma Membrane Transport Proteins/*chemistry
Vilazodone Hydrochloride/*chemistry
Allosteric Site ; Antidepressive Agents/chemistry ; Antidepressive Agents/metabolism ; Binding Sites ; Humans ; Ligands ; Protein Binding ; Serotonin Plasma Membrane Transport Proteins/metabolism ; Thermodynamics ; Vilazodone Hydrochloride/metabolism
Czasopismo naukowe
Tytuł :
Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna-Matthews-Olson Complex.
Autorzy :
Kim Y; Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, United States.
Morozov D; Nanoscience Center and Department of Chemistry, University of Jyväskylä, P.O. Box 35, Jyväskylä 40014, Finland.
Stadnytskyi V; Department of Physics and Astronomy, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, United States.; Laboratory of Chemical Physics, National Institute of Diabetes, Digestion and Kidney Diseases, National Institutes of Health, 5 Memorial Drive, Bethesda, Maryland 20892, United States.
Savikhin S; Department of Physics and Astronomy, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, United States.
Slipchenko LV; Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, United States.
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Źródło :
The journal of physical chemistry letters [J Phys Chem Lett] 2020 Mar 05; Vol. 11 (5), pp. 1636-1643. Date of Electronic Publication: 2020 Feb 14.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Bacterial Proteins/*metabolism
Light-Harvesting Protein Complexes/*metabolism
Bacterial Proteins/chemistry ; Bacteriochlorophyll A/chemistry ; Bacteriochlorophyll A/metabolism ; Chlorobi/metabolism ; Circular Dichroism ; Energy Transfer ; Gases/chemistry ; Light-Harvesting Protein Complexes/chemistry ; Photosynthesis
SCR Organism :
Chlorobaculum tepidum
Czasopismo naukowe
Tytuł :
In Silico Evidence That Protein Unfolding is a Precursor of Protein Aggregation.
Autorzy :
Bianco V; Faculty of Chemistry, Chemical Physics Department, Universidad Complutense de Madrid, Plaza de las Ciencias, Ciudad Universitaria, Madrid, 28040, Spain.
Franzese G; Secció de Física Estadística i Interdisciplinària-Departament de Física de la Matèria Condensada, Facultat de Física & Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain.
Coluzza I; CIC biomaGUNE, Paseo Miramon 182, 20014, San Sebastian, Spain.; IKERBASQUE, Basque Foundation for Science, 48013, Bilbao, Spain.
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Źródło :
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2020 Mar 04; Vol. 21 (5), pp. 377-384. Date of Electronic Publication: 2020 Feb 03.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1439-7641 (Electronic) Linking ISSN: 14394235 NLM ISO Abbreviation: Chemphyschem Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Proteins/*chemistry
Algorithms ; Hydrophobic and Hydrophilic Interactions ; Protein Aggregates ; Protein Conformation ; Protein Unfolding ; Thermodynamics
Czasopismo naukowe
Tytuł :
The role of osmolytes in the temperature-triggered conformational transition of poly(N-vinylcaprolactam): an experimental and computational study.
Autorzy :
Narang P; Department of Chemistry, University of Delhi, Delhi-110007, India. .
de Oliveira TE; Universidade Federal do Rio Grande do Sul, Porto Alegre, Brazil. .
Venkatesu P; Department of Chemistry, University of Delhi, Delhi-110007, India. .
Netz PA; Universidade Federal do Rio Grande do Sul, Porto Alegre, Brazil. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Mar 04; Vol. 22 (9), pp. 5301-5313.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Caprolactam/*analogs & derivatives
Methylamines/*chemistry
Polymers/*chemistry
Betaine/chemistry ; Caprolactam/chemistry ; Hydrophobic and Hydrophilic Interactions ; Molecular Conformation ; Phase Transition ; Sarcosine/chemistry ; Transition Temperature ; Water/chemistry
Czasopismo naukowe
Tytuł :
Revealing the binding and drug resistance mechanism of amprenavir, indinavir, ritonavir, and nelfinavir complexed with HIV-1 protease due to double mutations G48T/L89M by molecular dynamics simulations and free energy analyses.
Autorzy :
Wang RG; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Jilin University, Changchun 130023, P. R. China. .
Zhang HX; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Jilin University, Changchun 130023, P. R. China. .
Zheng QC; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Jilin University, Changchun 130023, P. R. China. and Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, College of life Science, Jilin University, Changchun 130023, People's Republic of China. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Feb 26; Vol. 22 (8), pp. 4464-4480.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
HIV Protease/*metabolism
Anti-HIV Agents/chemistry ; Anti-HIV Agents/metabolism ; Carbamates/chemistry ; Carbamates/metabolism ; Drug Resistance/drug effects ; Drug Resistance/genetics ; HIV Protease/genetics ; Indinavir/chemistry ; Indinavir/metabolism ; Molecular Conformation ; Mutation ; Nelfinavir/chemistry ; Nelfinavir/metabolism ; Protein Binding ; Ritonavir/chemistry ; Ritonavir/metabolism ; Sulfonamides/chemistry ; Sulfonamides/metabolism
Czasopismo naukowe
Tytuł :
Flexible Fitting of Biomolecular Structures to Atomic Force Microscopy Images via Biased Molecular Simulations.
Autorzy :
Niina T; Department of Biophysics, Graduate School of Science , Kyoto University , Kyoto 606-8502 , Japan.
Fuchigami S; Department of Biophysics, Graduate School of Science , Kyoto University , Kyoto 606-8502 , Japan.
Takada S; Department of Biophysics, Graduate School of Science , Kyoto University , Kyoto 606-8502 , Japan.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Feb 11; Vol. 16 (2), pp. 1349-1358. Date of Electronic Publication: 2020 Jan 22.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Microscopy, Atomic Force*
Models, Chemical*
Molecular Dynamics Simulation*
Proteins/*chemistry
Monte Carlo Method ; Protein Conformation
Czasopismo naukowe
Tytuł :
Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation.
Autorzy :
Rifai EA; AIMMS Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.
Ferrario V; Institute of Biochemistry and Technical Biochemistry , Universität Stuttgart , Allmandring 31 , 70569 Stuttgart , Germany.
Pleiss J; Institute of Biochemistry and Technical Biochemistry , Universität Stuttgart , Allmandring 31 , 70569 Stuttgart , Germany.
Geerke DP; AIMMS Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Feb 11; Vol. 16 (2), pp. 1300-1310. Date of Electronic Publication: 2020 Jan 21.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Ligands*
Molecular Dynamics Simulation*
Cytochrome P-450 CYP2A6/*chemistry
Cytochrome P-450 CYP2A6/metabolism ; Cytochrome P-450 Enzyme Inhibitors/chemistry ; Cytochrome P-450 Enzyme Inhibitors/metabolism ; Humans ; Protein Binding ; Thermodynamics
Czasopismo naukowe
Tytuł :
Balanced Amino-Acid-Specific Molecular Dynamics Force Field for the Realistic Simulation of Both Folded and Disordered Proteins.
Autorzy :
Yu L
Li DW
Brüschweiler R
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Źródło :
Journal of chemical theory and computation [J Chem Theory Comput] 2020 Feb 11; Vol. 16 (2), pp. 1311-1318. Date of Electronic Publication: 2020 Jan 09.
Typ publikacji :
Journal Article
Journal Info :
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
MeSH Terms :
Amino Acids*
Molecular Dynamics Simulation*
Protein Folding*
Dipeptides/*chemistry
Electrochemical Techniques ; Magnetic Resonance Spectroscopy ; Models, Molecular ; Protein Conformation
Czasopismo naukowe
Tytuł :
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes.
Autorzy :
Arafet K; Departament de Química Física i Analítica, Universitat Jaume I, 12071, Castelló, Spain.
González FV; Departament de Química Inorgànica i Orgànica, Universitat Jaume I, 12071, Castelló, Spain.
Moliner V; Departament de Química Física i Analítica, Universitat Jaume I, 12071, Castelló, Spain.
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Źródło :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2020 Feb 11; Vol. 26 (9), pp. 2002-2012. Date of Electronic Publication: 2020 Jan 20.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765 (Electronic) Linking ISSN: 09476539 NLM ISO Abbreviation: Chemistry Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Alkenes/*chemistry
Cathepsin L/*metabolism
Cysteine Proteinase Inhibitors/*chemistry
Alkenes/metabolism ; Binding Sites ; Catalytic Domain ; Cathepsin L/antagonists & inhibitors ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism ; Cysteine Proteinase Inhibitors/metabolism ; Dipeptides/chemistry ; Humans ; Protozoan Proteins/antagonists & inhibitors ; Protozoan Proteins/metabolism ; Thermodynamics
Czasopismo naukowe
Tytuł :
Modeling amino-acid side chain infrared spectra: the case of carboxylic residues.
Autorzy :
Vieira Pinto SM; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy and Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio, I-67010 L'Aquila, Italy. .
Tasinato N; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
Barone V; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
Amadei A; Department of Chemical and Technological Sciences, University of Rome 'Tor Vergata, Via della Ricerca Scientifica, I-00185 Rome, Italy.
Zanetti-Polzi L; Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio, I-67010 L'Aquila, Italy. and CNR Institute of Nanoscience, Via Campi 213/A, I-41125 Modena, Italy.
Daidone I; Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio, I-67010 L'Aquila, Italy. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Feb 07; Vol. 22 (5), pp. 3008-3016. Date of Electronic Publication: 2020 Jan 20.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Spectrophotometry, Infrared*
Amino Acids/*chemistry
Proteins/*chemistry
Aspartic Acid/chemistry ; Glutamic Acid/chemistry ; Quantum Theory
Czasopismo naukowe
Tytuł :
Theoretical study on the microscopic mechanism of lignin solubilization in Keggin-type polyoxometalate ionic liquids.
Autorzy :
Ju Z; Engineering Laboratory for AgroBiomass Recycling & Valorizing, College of Engineering, China Agricultural University, Beijing, China and Advanced Biofuel and Bioproducts Process Development Unit (ABPDU), Lawrence Berkeley National Laboratory, Berkeley, CA, USA. , Lawrence Berkeley National Laboratory, Berkeley, CA, USA. .
Xiao W; Engineering Laboratory for AgroBiomass Recycling & Valorizing, College of Engineering, China Agricultural University, Beijing, China.
Yao X; CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China.
Tan X; CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China.
Simmons BA; Joint BioEnergy Institute, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. and Biological Systems and Engineering Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
Sale KL; Joint BioEnergy Institute, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. and Sandia National Laboratories, Livermore, CA, USA.
Sun N; Advanced Biofuel and Bioproducts Process Development Unit (ABPDU), Lawrence Berkeley National Laboratory, Berkeley, CA, USA. , Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Feb 07; Vol. 22 (5), pp. 2878-2886. Date of Electronic Publication: 2020 Jan 17.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
Ionic Liquids/*chemistry
Lignin/*chemistry
Tungsten Compounds/*chemistry
Guaifenesin/analogs & derivatives ; Guaifenesin/chemistry ; Hydrogen Bonding ; Lignin/metabolism ; Solubility ; Static Electricity
Czasopismo naukowe
Tytuł :
A molecular dynamics study proposing the existence of statistical structural heterogeneity due to chain orientation in the POPC-cholesterol bilayer.
Autorzy :
Favela-Rosales F; Departamento de Física, Centro de Investigación y de Estudios Avanzados, Av. IPN No. 2508, México, DF, 07360, Mexico; Tecnológico Nacional de México, Campus Zacatecas Occidente, Ave. Tecnológico No. 2000, Col. Loma la Perla, Sombrerete, Zacatecas, 99102, Mexico.
Galván-Hernández A; Departamento de Física, Centro de Investigación y de Estudios Avanzados, Av. IPN No. 2508, México, DF, 07360, Mexico.
Hernández-Cobos J; Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México Av. Universidad s/n Cuernavaca, Morelos, 62251, Mexico.
Kobayashi N; Department of Chemistry, Faculty of Science, Saitama University, Shimo-Ohkubo 255, Sakura-Ku, Saitama City, 338-8570, Japan.
Carbajal-Tinoco MD; Departamento de Física, Centro de Investigación y de Estudios Avanzados, Av. IPN No. 2508, México, DF, 07360, Mexico.
Nakabayashi S; Department of Chemistry, Faculty of Science, Saitama University, Shimo-Ohkubo 255, Sakura-Ku, Saitama City, 338-8570, Japan.
Ortega-Blake I; Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México Av. Universidad s/n Cuernavaca, Morelos, 62251, Mexico. Electronic address: .
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Źródło :
Biophysical chemistry [Biophys Chem] 2020 Feb; Vol. 257, pp. 106275. Date of Electronic Publication: 2019 Oct 24.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Journal Info :
Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4200 (Electronic) Linking ISSN: 03014622 NLM ISO Abbreviation: Biophys. Chem. Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Cholesterol/*chemistry
Lipid Bilayers/*chemistry
Phosphatidylcholines/*chemistry
Microscopy, Atomic Force ; Phase Transition ; Temperature
Czasopismo naukowe
Tytuł :
Microsecond molecular dynamics simulations reveal the allosteric regulatory mechanism of p53 R249S mutation in p53-associated liver cancer.
Autorzy :
Liu X; Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China.
Tian W; Pediatric Surgery, Binzhou Medical University Hospital, Binzhou, Shandong, China.
Cheng J; Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China.
Li D; Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China.
Liu T; Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China. Electronic address: .
Zhang L; Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China. Electronic address: .
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Źródło :
Computational biology and chemistry [Comput Biol Chem] 2020 Feb; Vol. 84, pp. 107194. Date of Electronic Publication: 2019 Dec 20.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Liver Neoplasms/*genetics
Tumor Suppressor Protein p53/*genetics
Allosteric Regulation ; Binding Sites ; Humans ; Mutation ; Tumor Suppressor Protein p53/metabolism
Czasopismo naukowe
Tytuł :
Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses.
Autorzy :
Chen J; School of Science, Shandong Jiaotong University, Jinan 250357, People's Republic of China. .
Liu X; School of Physics and Electronics, Shandong Normal University, Jinan, 250358, People's Republic of China. .
Zhang S; School of Physics and Electronics, Shandong Normal University, Jinan, 250358, People's Republic of China. .
Chen J; School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology, Jinan, 250353, People's Republic of China.
Sun H; School of Science, Shandong Jiaotong University, Jinan 250357, People's Republic of China. .
Zhang L; School of Construction Machinery, Shandong Jiaotong University, Jinan 250357, People's Republic of China.
Zhang Q; School of Physics and Electronics, Shandong Normal University, Jinan, 250358, People's Republic of China. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jan 28; Vol. 22 (4), pp. 2262-2275. Date of Electronic Publication: 2020 Jan 09.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Fatty Acid-Binding Protein 7/*antagonists & inhibitors
Fatty Acid-Binding Proteins/*antagonists & inhibitors
Tumor Suppressor Proteins/*antagonists & inhibitors
Binding Sites ; Cluster Analysis ; Entropy ; Fatty Acid-Binding Protein 7/metabolism ; Fatty Acid-Binding Proteins/metabolism ; Humans ; Hydrogen Bonding ; Protein Binding ; Protein Structure, Tertiary ; Tumor Suppressor Proteins/metabolism
Czasopismo naukowe
Tytuł :
Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies.
Autorzy :
Sanusi ZK; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
Lawal MM; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
Govender T; AnSynth PTY LTD, 498 Grove End Drive, Durban 4001, South Africa.
Baijnath S; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
Naicker T; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
Maguire GEM; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. and School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4041, South Africa.
Honarparvar B; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
Kruger HG; Catalysis and Peptide Research Unit, School of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jan 28; Vol. 22 (4), pp. 2530-2539. Date of Electronic Publication: 2020 Jan 16.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Quantum Theory*
HIV Protease/*metabolism
HIV Reverse Transcriptase/*metabolism
HIV-1/enzymology ; Hydrogen Bonding ; Hydrolysis ; Kinetics ; Protein Binding ; Substrate Specificity ; Thermodynamics
Czasopismo naukowe
Tytuł :
Calculation of salt-dependent free energy of binding of β-lactoglobulin homodimer formation and mechanism of dimer formation using molecular dynamics simulation and three-dimensional reference interaction site model (3D-RISM): diffuse salt ions and non-polar interactions between the monomers favor the dimer formation.
Autorzy :
Srivastava R; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India. .
Chattopadhyaya M; Amity Institute of Applied Sciences, Amity University, Sector 125, Noida, India.
Bandyopadhyay P; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India. .
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Źródło :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jan 28; Vol. 22 (4), pp. 2142-2156. Date of Electronic Publication: 2020 Jan 08.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
MeSH Terms :
Models, Molecular*
Molecular Dynamics Simulation*
Lactoglobulins/*chemistry
Salts/*chemistry
Dimerization ; Lactoglobulins/metabolism ; Protein Binding ; Protein Structure, Tertiary
Czasopismo naukowe
Tytuł :
Liquid crystal ordering of nucleic acids.
Autorzy :
Naskar S; Center for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India. .
Saurabh S
Jang YH
Lansac Y
Maiti PK
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Źródło :
Soft matter [Soft Matter] 2020 Jan 22; Vol. 16 (3), pp. 634-641.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101295070 Publication Model: Print Cited Medium: Internet ISSN: 1744-6848 (Electronic) Linking ISSN: 1744683X NLM ISO Abbreviation: Soft Matter Subsets: MEDLINE
MeSH Terms :
Molecular Dynamics Simulation*
Liquid Crystals/*chemistry
Nucleic Acids/*chemistry
Anisotropy ; Nucleic Acid Conformation ; Thermodynamics
Czasopismo naukowe

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