PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

2021 ◽  
Author(s):  
Luan Carvalho Martins ◽  
Elio A. Cino ◽  
Rafaela Salgado Ferreira
Keyword(s):  
Free Energy ◽  
Sampling Methods ◽  
Free Energy Perturbation ◽  
Enhanced Sampling ◽  
Energy Perturbation

scholarly journals Free energy perturbation calculations on binding and catalysis after mutating threonine 220 in subtilisin

1991 ◽  
Vol 266 (18) ◽  
pp. 11801-11809
Author(s):  
N. Mizushima ◽  
D. Spellmeyer ◽  
S. Hirono ◽  
D. Pearlman ◽  
P. Kollman
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Energy Perturbation

scholarly journals Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

2021 ◽  
Vol 7 (3) ◽  
pp. 467-475 ◽  
Author(s):  
Chun-Hui Zhang ◽  
Elizabeth A. Stone ◽  
Maya Deshmukh ◽  
Joseph A. Ippolito ◽  
Mohammad M. Ghahremanpour ◽  
...  
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Main Protease ◽  
Energy Perturbation

Thrombin Inhibition by Novel Benzamidine Derivatives:  A Free-Energy Perturbation Study

2002 ◽  
Vol 45 (23) ◽  
pp. 4995-5004 ◽  
Author(s):  
Cristiano Ruch Werneck Guimarães ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Thrombin Inhibition ◽  
Energy Perturbation

Free energy perturbation studies on inhibitor binding to HIV-1 proteinase

1992 ◽  
Vol 114 (12) ◽  
pp. 4447-4452 ◽  
Author(s):  
B. G. Rao ◽  
R. F. Tilton ◽  
U. C. Singh
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Inhibitor Binding ◽  
Energy Perturbation ◽  
Hiv 1
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