scholarly journals Ranking Reversible Covalent Drugs: From Free Energy Perturbation to Fragment Docking

2019 ◽  
Vol 59 (5) ◽  
pp. 2093-2102 ◽  
Author(s):  
Han Zhang ◽  
Wenjuan Jiang ◽  
Payal Chatterjee ◽  
Yun Luo
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Energy Perturbation ◽  
Reversible Covalent ◽  
Fragment Docking

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy

2019 ◽  
Vol 21 (44) ◽  
pp. 24723-24730 ◽  
Author(s):  
Jerônimo Lameira ◽  
Vinícius Bonatto ◽  
Lorenzo Cianni ◽  
Fernanda dos Reis Rocho ◽  
Andrei Leitão ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Affinity ◽  
Binding Free Energy ◽  
Cathepsin L ◽  
Free Energy Perturbation ◽  
Relative Binding ◽  
Covalent Inhibitors ◽  
Human Cathepsin ◽  
Energy Perturbation ◽  
Reversible Covalent

The free energy perturbation using the covalent and noncovalent states can predict the binding affinity of covalent halogenated dipeptidyl nitrile inhibitors of the human Cathepsin L (hCatL).

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
Sign in / Sign up

Export Citation Format

Share Document