Drug Resistance Mechanism of L10F, L10F/N88S and L90M mutations in CRF01_AE HIV-1 protease: Molecular dynamics simulations and binding free energy calculations

Binding Free Energy ◽

Resistance Mechanism ◽

Dynamics Simulations ◽

Hiv 1

Computational investigation of the HIV-1 Rev multimerization using molecular dynamics simulations and binding free energy calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.24057 ◽

2012 ◽

Vol 80 (6) ◽

pp. 1633-1646 ◽

Cited By ~ 6

Author(s):

Tom Venken ◽

Dirk Daelemans ◽

Marc De Maeyer ◽

Arnout Voet

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Computational Investigation ◽

Energy Calculations ◽

Dynamics Simulations ◽

Hiv 1

Interaction between gp120 and ligand in HIV-1 env protein: Molecular dynamics simulations and binding free energy calculations

10.1063/1.5122491 ◽

2019 ◽

Author(s):

Vishnudatt Pandey ◽

Gargi Tiwari ◽

Vijaya Shri Mall ◽

Rakesh Kumar Tiwari ◽

Rajendra Prasad Ojha

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Env Protein ◽

Dynamics Simulations ◽

Protein Molecular Dynamics ◽

Hiv 1

Exploring the drug resistance mechanism of active site, non-active site mutations and their cooperative effects in CRF01_AE HIV-1 protease: molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1492459 ◽

2019 ◽

Vol 37 (10) ◽

pp. 2608-2626 ◽

Cited By ~ 2

Author(s):

Vasavi C.S. ◽

Ramasamy Tamizhselvi ◽

Punnagai Munusami

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Active Site ◽

Resistance Mechanism ◽

Cooperative Effects ◽

Dynamics Simulations ◽

Hiv 1

Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations

Chemical Biology & Drug Design ◽

10.1111/cbdd.13399 ◽

2018 ◽

Vol 93 (2) ◽

pp. 177-187

Author(s):

Yuzhen Niu ◽

Yan Zhang ◽

Xiaojun Yao

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Resistance Mechanism ◽

Deletion Mutation ◽

Energy Calculations ◽

Revealing the drug resistance mechanism of saquinavir due to G48V and V82F mutations in subtype CRF01_AE HIV-1 protease: molecular dynamics simulation and binding free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2016486 ◽

2021 ◽

pp. 1-18

Author(s):

Vasavi C. S. ◽

Punnagai Munusami

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Resistance Mechanism ◽

Dynamics Simulation ◽

Hiv 1

Revealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1695671 ◽

2019 ◽

Vol 38 (17) ◽

pp. 5081-5094 ◽

Cited By ~ 1

Author(s):

Shuhua Shi ◽

Kai Sui ◽

Weizhe Liu ◽

Yanzi Lei ◽

Shaolong Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Double Minute ◽

Murine Double Minute ◽

Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials

Biophysical Journal ◽

10.1529/biophysj.106.084301 ◽

2006 ◽

Vol 91 (8) ◽

pp. 2798-2814 ◽

Cited By ~ 234

Author(s):

Jiyao Wang ◽

Yuqing Deng ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Dynamics Simulations ◽

Absolute Binding Free Energy

Faculty Opinions recommendation of Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials.

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

10.3410/f.1047901.497924 ◽

2006 ◽

Author(s):

Jeffry Madura

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Dynamics Simulations ◽

Absolute Binding Free Energy

Follicle-stimulating hormone encapsulation in the cholesterol-modified chitosan nanoparticles via molecular dynamics simulations and binding free energy calculations

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2017.07.007 ◽

2017 ◽

Vol 107 ◽

pp. 126-137 ◽

Cited By ~ 12

Author(s):

Mohammad Yahyaei ◽

Faramarz Mehrnejad ◽

Hossein Naderi-manesh ◽

Ali Hossein Rezayan

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Follicle Stimulating Hormone ◽

Chitosan Nanoparticles ◽

Modified Chitosan ◽

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

PLoS ONE ◽

10.1371/journal.pone.0145219 ◽

2015 ◽

Vol 10 (12) ◽

pp. e0145219 ◽

Cited By ~ 16

Author(s):

Yuzhen Niu ◽

Dabo Pan ◽

Danfeng Shi ◽

Qifeng Bai ◽

Huanxiang Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Inhibitory Activity ◽

Binding Free Energy ◽

Energy Calculations ◽