Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics

Faculty Opinions recommendation of Hydration interaction between phospholipid membranes: insight into different measurement ensembles from atomistic molecular dynamics simulations.

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

10.3410/f.718205837.793488403 ◽

2013 ◽

Author(s):

Nathan Baker ◽

Jaehun Chun

Keyword(s):

Molecular Dynamics ◽

Phospholipid Membranes ◽

Dynamics Simulations ◽

Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A – Insight into Specific Modifications to Design Novel Drugs to Overcome Resistance

Current Computer - Aided Drug Design ◽

10.2174/157340991202160713193245 ◽

2016 ◽

Vol 12 (2) ◽

pp. 107-118

Author(s):

Roopa Lalitha ◽

Pravin R. ◽

M. Mohammed

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Mechanism Of Resistance ◽

Novel Drugs ◽

Latrunculin A ◽

Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽

10.1039/d1ra00127b ◽

2021 ◽

Vol 11 (15) ◽

pp. 8718-8729

Author(s):

Jixue Sun ◽

Meijiang Liu ◽

Na Yang

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Molecular Simulation ◽

Simulation Study ◽

Receptor Recognition ◽

Dynamics Simulations ◽

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c04149 ◽

2021 ◽

Vol 125 (34) ◽

pp. 18588-18596

Author(s):

Lorena Alzate-Vargas ◽

Samuel M. Blau ◽

Evan Walter Clark Spotte-Smith ◽

Srikanth Allu ◽

Kristin A. Persson ◽

...

Keyword(s):

Molecular Dynamics ◽

Chemical Reactions ◽

Li Ion Batteries ◽

Li Ion ◽

Molecular Insight into Cu2+-Induced Conformational Transitions of Amyloid β-Protein from Fast Kinetic Analysis and Molecular Dynamics Simulations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00502 ◽

2021 ◽

Author(s):

Shaoying Xu ◽

Wenjuan Wang ◽

Xiaoyan Dong ◽

Yan Sun

Keyword(s):

Molecular Dynamics ◽

Kinetic Analysis ◽

Amyloid Β ◽

Conformational Transitions ◽

Amyloid Β Protein ◽

Β Protein ◽

Fast Kinetic ◽

Dynamics Simulations ◽

Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10991 ◽

2021 ◽

Author(s):

Soma Roy ◽

Asfa Ali ◽

Santanu Bhattacharya

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecules ◽

Dynamics Simulation ◽

Library Screening ◽

Simulation Studies ◽

Screening Approach ◽

G Quadruplex ◽

Theoretical Insight ◽

Structural insight into epothilones antitumor activity based on the conformational preferences and tubulin binding modes of epothilones A and B obtained from molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2014.911702 ◽

2014 ◽

Vol 33 (4) ◽

pp. 789-803 ◽

Cited By ~ 5

Author(s):

Verónica A. Jiménez ◽

Joel B. Alderete ◽

Karen R. Navarrete

Keyword(s):

Molecular Dynamics ◽

Antitumor Activity ◽

Binding Modes ◽

Conformational Preferences ◽

Tubulin Binding ◽

Structural Insight ◽

Dynamics Simulations ◽

Insight into the Structural Requirements of Benzothiadiazine Scaffold-Based Derivatives as Hepatitis C Virus NS5B Polymerase Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics

Current Medicinal Chemistry ◽

10.2174/092986711796957220 ◽

2011 ◽

Vol 18 (26) ◽

pp. 4019-4028 ◽

Cited By ~ 9

Author(s):

H.-X. Zhang ◽

Y. Li ◽

X. Wang ◽

Z.-T. Xiao ◽

Y.-H. Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Hepatitis C Virus ◽

Hepatitis C ◽

3D Qsar ◽

Structural Requirements ◽

Polymerase Inhibitors ◽

Ns5b Polymerase ◽

Insight into the stabilization of A-DNA by specific ion association: spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III)

Structure ◽

10.1016/s0969-2126(97)00282-7 ◽

1997 ◽

Vol 5 (10) ◽

pp. 1297-1311 ◽

Cited By ~ 78

Author(s):

Thomas E Cheatham ◽

Peter A Kollman

Keyword(s):

Molecular Dynamics ◽

Ion Association ◽

Dynamics Simulations ◽

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design

Journal of Molecular Modeling ◽

10.1007/s00894-015-2586-4 ◽

2015 ◽

Vol 21 (3) ◽

Cited By ~ 5

Author(s):

Paulomi Paul ◽

Abhishek Chowdhury ◽

Anupam Das Talukdar ◽

Manabendra Dutta Choudhury

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Molecular Dynamics Simulation ◽

Drug Design ◽

Homology Modeling ◽

Antimalarial Drug ◽

Dynamics Simulation ◽