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

Binding Free Energy ◽

Follicle Stimulating Hormone ◽

Chitosan Nanoparticles ◽

Modified Chitosan ◽

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

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

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

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 ◽

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.1047901.501171 ◽

2006 ◽

Author(s):

Tjerk P. Straatsma

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Dynamics Simulations ◽

Absolute Binding Free Energy

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 ◽

Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct500964e ◽

2015 ◽

Vol 11 (2) ◽

pp. 423-435 ◽

Cited By ~ 28

Author(s):

Robert B. Sandberg ◽

Martina Banchelli ◽

Carlo Guardiani ◽

Stefano Menichetti ◽

Gabriella Caminati ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Energy Calculations ◽

Insights into Ligand Selectivity in Estrogen Receptor Isoforms: Molecular Dynamics Simulations and Binding Free Energy Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp710029r ◽

2008 ◽

Vol 112 (9) ◽

pp. 2719-2726 ◽

Cited By ~ 31

Author(s):

Juan Zeng ◽

Weihua Li ◽

Yaxue Zhao ◽

Guixia Liu ◽

Yun Tang ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Estrogen Receptor ◽

Binding Free Energy ◽

Ligand Selectivity ◽

Receptor Isoforms ◽