scholarly journals Activities, Crystal Structures, and Molecular Dynamics of Dihydro-1H-isoindole Derivatives, Inhibitors of HIV-1 Integrase

2012 ◽  
Vol 8 (1) ◽  
pp. 209-217 ◽  
Author(s):  
Mathieu Métifiot ◽  
Kasthuraiah Maddali ◽  
Barry C. Johnson ◽  
Stephen Hare ◽  
Steven J. Smith ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Crystal Structures ◽  
Hiv 1

Molecular Docking and Molecular Dynamics Simulation Based Approach to Explore the Dual Inhibitor Against HIV-1 Reverse Transcriptase and Integrase

2017 ◽  
Vol 20 (8) ◽  
Author(s):  
Subhash Chander ◽  
Rajan Kumar Pandey ◽  
Ashok Penta ◽  
Bhanwar Singh Choudhary ◽  
Manish Sharma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Reverse Transcriptase ◽  
Dynamics Simulation ◽  
Dual Inhibitor ◽  
Simulation Based ◽  
Hiv 1

Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir

2007 ◽  
Vol 67 (1) ◽  
pp. 232-242 ◽  
Author(s):  
Yunfeng Tie ◽  
Andrey Y. Kovalevsky ◽  
Peter Boross ◽  
Yuan-Fang Wang ◽  
Arun K. Ghosh ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Atomic Resolution ◽  
Hiv 1

scholarly journals Identifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test case

Biopolymers ◽  
2015 ◽  
Vol 105 (1) ◽  
pp. 21-34 ◽  
Author(s):  
Peter M. U. Ung ◽  
Phani Ghanakota ◽  
Sarah E. Graham ◽  
Katrina W. Lexa ◽  
Heather A. Carlson
Keyword(s):  
Molecular Dynamics ◽  
Hot Spots ◽  
Mixed Solvent ◽  
Test Case ◽  
Protein Surfaces ◽  
Hiv 1

Ordered Water and Ligand Mobility in the HIV-1 Integrase-5CITEP Complex:  A Molecular Dynamics Study

2001 ◽  
Vol 44 (19) ◽  
pp. 3043-3047 ◽  
Author(s):  
Ni ◽  
Christoph A. Sotriffer ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Ordered Water ◽  
Hiv 1

scholarly journals Molecular Dynamics Simulations of the First Steps of the Reaction Catalyzed by HIV-1 Protease

2002 ◽  
Vol 83 (2) ◽  
pp. 794-807 ◽  
Author(s):  
Joanna Trylska ◽  
Piotr Bała ◽  
Maciej Geller ◽  
Paweł Grochowski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Hiv 1

Crystal Structures of HIV-1 Reverse Transcriptase in Complex with Carboxanilide Derivatives†,‡

Biochemistry ◽  
1998 ◽  
Vol 37 (41) ◽  
pp. 14394-14403 ◽  
Author(s):  
Jingshan Ren ◽  
Robert M. Esnouf ◽  
Andrew L. Hopkins ◽  
Jonathan Warren ◽  
Jan Balzarini ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Crystal Structures ◽  
Hiv 1

Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study

2021 ◽  
Vol 32 (11) ◽  
pp. 941-962
Author(s):  
M.F. Sk ◽  
S. Haridev ◽  
R. Roy ◽  
P. Kar
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Wild Type ◽  
Hiv 1
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