Molecular dynamics simulations reveal structural insights into inhibitor binding modes and functionality in human Group IIA phospholipase A2

Binding Modes ◽

Human Group ◽

Inhibitor Binding ◽

Dynamics Simulations ◽

Structural Insights ◽

Group Iia Phospholipase A2

Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1450166 ◽

2018 ◽

Vol 37 (5) ◽

pp. 1120-1135 ◽

Cited By ~ 6

Author(s):

Zaheer Ul-Haq ◽

Sajda Ashraf ◽

Majdi M. Bkhaitan

Keyword(s):

Molecular Dynamics ◽

Casein Kinase Ii ◽

Casein Kinase ◽

Binding Modes ◽

Inhibitor Binding ◽

Dynamics Simulations ◽

Faculty Opinions recommendation of Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

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

10.3410/f.11150958.793476754 ◽

2013 ◽

Author(s):

Bert de Groot

Keyword(s):

Molecular Dynamics ◽

Enzyme Inhibitor ◽

Inhibitor Binding ◽

Binding Process ◽

Dynamics Simulations

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

Structural Insights into the Two Sequential Folding Transition States of the PB1 Domain of NBR1 from Φ Value Analysis and Biased Molecular Dynamics Simulations

Biochemistry ◽

10.1021/bi1016793 ◽

2011 ◽

Vol 50 (1) ◽

pp. 125-135 ◽

Cited By ~ 3

Author(s):

Ping Chen ◽

Clare-Louise Evans ◽

Jonathan D. Hirst ◽

Mark S. Searle

Keyword(s):

Molecular Dynamics ◽

Transition States ◽

Value Analysis ◽

Pb1 Domain ◽

Dynamics Simulations ◽

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations

Frontiers in Chemistry ◽

10.3389/fchem.2018.00002 ◽

2018 ◽

Vol 6 ◽

Cited By ~ 8

Author(s):

Giovanni La Penna ◽

Riccardo Chelli

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulations ◽

The Jerusalem Symposia on Quantum Chemistry and Biochemistry - Membrane Proteins: Structures, Interactions and Models ◽

Molecular Dynamics Simulations of Phospholipid Membranes and Their Interaction with Phospholipase A2

10.1007/978-94-011-2718-9_37 ◽

1992 ◽

pp. 457-470 ◽

Cited By ~ 5

Author(s):

Herman J. C. Berendsen ◽

Bert Egberts ◽

Siewert-Jan Marrink ◽

Peter Ahlström

Keyword(s):

Molecular Dynamics ◽

Phospholipase A2 ◽

Phospholipid Membranes ◽

Dynamics Simulations

Na+-binding modes involved in thrombin's allosteric response as revealed by molecular dynamics simulations, correlation networks and Markov modeling

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07293k ◽

2019 ◽

Vol 21 (8) ◽

pp. 4320-4330 ◽

Cited By ~ 2

Author(s):

Jiajie Xiao ◽

Freddie R. Salsbury

Keyword(s):

Molecular Dynamics ◽

Sodium Ion ◽

Markov Modeling ◽

Binding Modes ◽

Correlation Networks ◽

Dynamics Simulations

The monovalent sodium ion (Na+) is a critical modulator of thrombin.

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

PLoS Computational Biology ◽

10.1371/journal.pcbi.1001053 ◽

2011 ◽

Vol 7 (1) ◽

pp. e1001053 ◽

Cited By ~ 28

Author(s):

Stefano Vanni ◽

Marilisa Neri ◽

Ivano Tavernelli ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Adrenergic Receptors ◽

Binding Modes ◽

Dynamics Simulations ◽

Β Adrenergic Receptors

Structural insights by molecular dynamics simulations into specificity of the major human AP endonuclease toward the benzene-derived DNA adduct, pBQ-C

Nucleic Acids Research ◽

10.1093/nar/gkh594 ◽

2004 ◽

Vol 32 (9) ◽

pp. 2844-2852 ◽

Cited By ~ 27

Author(s):

A. B. Guliaev

Keyword(s):

Molecular Dynamics ◽

Dna Adduct ◽

Ap Endonuclease ◽

Dynamics Simulations ◽

Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations

Biochemical Engineering Journal ◽

10.1016/j.bej.2016.07.008 ◽

2016 ◽

Vol 114 ◽

pp. 244-256 ◽

Cited By ~ 13

Author(s):

Chandrabose Selvaraj ◽

Gopinath Krishnasamy ◽

Sujit Sadashiv Jagtap ◽

Sanjay K.S. Patel ◽

Saurabh Sudha Dhiman ◽

...

Keyword(s):

Molecular Dynamics ◽

Binding Mode ◽

Sorbitol Dehydrogenase ◽

Ligand Docking ◽

Dynamics Simulations ◽