Structural and functional role of nickel ions in urease by molecular dynamics simulation

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-010-0711-5 ◽

2010 ◽

Vol 16 (1) ◽

pp. 125-135 ◽

Author(s):

Jing Lv ◽

Yongjun Jiang ◽

Qingsen Yu ◽

Shaoyong Lu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Functional Role ◽

Dynamics Simulation ◽

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Structural and Putative Functional Role of Conserved Water Molecular Cluster in the X-ray Structures of Plant Thiol Proteases: A Molecular Dynamics Simulation Study

Journal of Chemical Crystallography ◽

10.1007/s10870-012-0364-z ◽

2012 ◽

Vol 42 (11) ◽

pp. 1105-1118 ◽

Author(s):

Tapas K. Nandi ◽

Hridoy R. Bairagya ◽

Deepak K. Mishra ◽

Bishnu P. Mukhopadhyay ◽

Avik Banerjee

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Functional Role ◽

Dynamics Simulation ◽

Molecular Cluster ◽

X Ray ◽

Thiol Proteases

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Functional Role of the N-terminal Domain in Connexin 46/50 by In Silico Mutagenesis and Molecular Dynamics Simulation

10.15760/honors.1062 ◽

2021 ◽

Author(s):

◽

Umair Khan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

In Silico ◽

Functional Role ◽

Dynamics Simulation ◽

Terminal Domain

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ROLE OF THE CONSERVATIVE INTERHELICAL HYDROGEN BOND SER74-TRP158 AT THE CHOLESTEROL BINDING SITE IN THE CONFORMATIONAL STABILITY OF THE b2-ADRENERGIC RECEPTOR: MOLECULAR DYNAMICS SIMULATION

Журнал структурной химии ◽

10.15372/jsc20170224 ◽

2017 ◽

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Molecular Dynamics Simulation ◽

Binding Site ◽

Adrenergic Receptor ◽

Conformational Stability ◽

Dynamics Simulation ◽

Cholesterol Binding

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Faculty Opinions recommendation of Role of cholesterol and polyunsaturated chains in lipid-protein interactions: molecular dynamics simulation of rhodopsin in a realistic membrane environment.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1025182.297783 ◽

2005 ◽

Author(s):

Tetsuji Okada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Interactions ◽

Dynamics Simulation ◽

Lipid Protein Interactions

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The role of temperature and solvent microenvironment on the activity of Yarrowia lipolytica Lipase 2: Insights from molecular dynamics simulation

Journal of Molecular Catalysis B Enzymatic ◽

10.1016/j.molcatb.2014.08.013 ◽

2014 ◽

Vol 109 ◽

pp. 101-108 ◽

Author(s):

Hao Cao ◽

Li Deng ◽

Ming Lei ◽

Fang Wang ◽

Tianwei Tan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Yarrowia Lipolytica ◽

Dynamics Simulation

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Molecular dynamics simulation of the role of hydrogenated Si clusters for fast rate mesoplasma epitaxy

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/46/42/425302 ◽

2013 ◽

Vol 46 (42) ◽

pp. 425302 ◽

Author(s):

L W Chen ◽

Y Shibuta ◽

M Kambara ◽

T Yoshida

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Fast Rate ◽

Dynamics Simulation

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The role of optical phonons in intermediate layer-mediated thermal transport across solid interfaces

Physical Chemistry Chemical Physics ◽

10.1039/c7cp02982a ◽

2017 ◽

Vol 19 (28) ◽

pp. 18407-18415 ◽

Author(s):

Eungkyu Lee ◽

Tengfei Luo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Optical Phonon ◽

Thermal Transport ◽

Intermediate Layer ◽

Dynamics Simulation ◽

Optical Phonons ◽

Spectral Matching

A study with molecular dynamics simulation shows that optical phonon vibrational spectral matching by an intermediate layer can significantly impact thermal transport across diatomic solid interfaces.

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Critical role of surficial activity in the sintering process of TiO2 nanoparticles by molecular dynamics simulation

Powder Technology ◽

10.1016/j.powtec.2021.117071 ◽

2021 ◽

pp. 117071

Author(s):

Haozhen Yang ◽

Benyao Sun ◽

Yunfan Zhu ◽

Deqiang Yin ◽

Jianyao Yao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tio2 Nanoparticles ◽

Critical Role ◽

Dynamics Simulation ◽

Sintering Process

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Understanding the biological role of PqqB in Pseudomonas stutzeri using molecular dynamics simulation approach

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1854860 ◽

2020 ◽

pp. 1-13

Author(s):

Prassan Choudhary ◽

Arpan Bhowmik ◽

Hillol Chakdar ◽

Mohammad Aqueel Khan ◽

Chandrabose Selvaraj ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Pseudomonas Stutzeri ◽

Biological Role ◽

Dynamics Simulation ◽

Simulation Approach

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Molecular dynamics simulation of the effect of cyclic stresses on nanocrystals with nonequilibrium grain boundaries: the role of the grain size

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/447/1/012003 ◽

2018 ◽

Vol 447 ◽

pp. 012003

Author(s):

A A Nazarov

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Grain Boundaries ◽

Dynamics Simulation ◽

Cyclic Stresses ◽

Nonequilibrium Grain Boundaries

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