Determination of the dielectric constant of the water model TIP4P by free energy perturbation and induced polarization

1992 ◽  
Vol 96 (6) ◽  
pp. 2718-2721 ◽  
Author(s):  
Xiangshan Ni ◽  
Richard Masten Fine
Keyword(s):  
Dielectric Constant ◽  
Free Energy ◽  
Induced Polarization ◽  
Water Model ◽  
Free Energy Perturbation ◽  
Energy Perturbation

scholarly journals Determination of partial molar volumes from free energy perturbation theory

2015 ◽  
Vol 17 (13) ◽  
pp. 8407-8415 ◽  
Author(s):  
Jonah Z. Vilseck ◽  
Julian Tirado-Rives ◽  
William L. Jorgensen
Keyword(s):  
Free Energy ◽  
Partial Molar Volumes ◽  
Free Energy Perturbation ◽  
Benzene Derivatives ◽  
Free Energies ◽  
Pressure Derivative ◽  
Molar Volumes ◽  
Elevated Pressures ◽  
Energy Perturbation

Free Energy Perturbation calculations are employed to determine free energies of solvation (ΔGsolv) for benzene and benzene-derivatives at elevated pressures. Absolute and relative partial molar volumes are determined as the pressure derivative of ΔGsolv.

Oversampling Free Energy Perturbation Simulation in Determination of the Ligand‐Binding Free Energy

2019 ◽  
Vol 41 (7) ◽  
pp. 611-618 ◽  
Author(s):  
Son Tung Ngo ◽  
Trung Hai Nguyen ◽  
Nguyen Thanh Tung ◽  
Pham Cam Nam ◽  
Khanh B. Vu ◽  
...  
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Binding Free Energy ◽  
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

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