scholarly journals Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation

2014 ◽  
Vol 119 (3) ◽  
pp. 1017-1025 ◽  
Author(s):  
Christopher Cave-Ayland ◽  
Chris-Kriton Skylaris ◽  
Jonathan W. Essex
Keyword(s):  
Free Energy ◽  
Single Step ◽  
Free Energy Perturbation ◽  
Energy Perturbation

Convergence of single-step free energy perturbation

2016 ◽  
Vol 115 (9-12) ◽  
pp. 1200-1213 ◽  
Author(s):  
Stefan Boresch ◽  
H. Lee Woodcock
Keyword(s):  
Free Energy ◽  
Single Step ◽  
Free Energy Perturbation ◽  
Energy Perturbation

Virtual substitution scan via single-step free energy perturbation

Biopolymers ◽  
2016 ◽  
Vol 105 (6) ◽  
pp. 324-336 ◽  
Author(s):  
Ying-Chih Chiang ◽  
Yi Wang
Keyword(s):  
Free Energy ◽  
Single Step ◽  
Free Energy Perturbation ◽  
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
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