Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations

2017 ◽  
Vol 429 (7) ◽  
pp. 923-929 ◽  
Author(s):  
Thomas Steinbrecher ◽  
Robert Abel ◽  
Anthony Clark ◽  
Richard Friesner
Keyword(s):  
Free Energy ◽  
Side Chain ◽  
Free Energy Perturbation ◽  
Energy Perturbation

scholarly journals Assignment of side-chain conformation using adiabatic energy mapping, free energy perturbation, and molecular dynamic simulations

2008 ◽  
Vol 8 (1) ◽  
pp. 25-34 ◽  
Author(s):  
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Ole Hvilsted Olsen ◽  
Günther H. Peters ◽  
Morten Dahl Sørensen ◽  
Jens JØRgen Led
Keyword(s):  
Free Energy ◽  
Molecular Dynamic ◽  
Side Chain ◽  
Free Energy Perturbation ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Side Chain Conformation ◽  
Energy Perturbation ◽  
Energy Mapping ◽  
Adiabatic Energy

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

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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
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