A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): Application to highly solvent-dependent reactions

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Quantum‐mechanical calculations of solvation free energies. A combinedabinitiopseudopotential free‐energy perturbation approach

The Journal of Chemical Physics ◽

10.1063/1.463928 ◽

1992 ◽

Vol 97 (6) ◽

pp. 4264-4271 ◽

Cited By ~ 52

Author(s):

Nagarajan Vaidehi ◽

Tomasz Adam Wesolowski ◽

Arieh Warshel

Keyword(s):

Free Energy ◽

Quantum Mechanical ◽

Perturbation Approach ◽

Quantum Mechanical Calculations ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression

Practical Aspects of Computational Chemistry ◽

10.1007/978-90-481-2687-3_18 ◽

2009 ◽

pp. 359-370

Author(s):

Thomas J. Dick ◽

Andrzej Wierzbicki ◽

Jeffry D. Madura

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Monte Carlo Simulations ◽

Freezing Point ◽

Freezing Point Depression ◽

CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration

Practical Aspects of Computational Chemistry ◽

10.1007/978-90-481-2687-3_17 ◽

2009 ◽

pp. 337-357 ◽

Cited By ~ 1

Author(s):

Thomas J. Dick ◽

Andrzej Wierzbicki ◽

Jeffry D. Madura

Keyword(s):

Monte Carlo ◽

Free Energy ◽

Monte Carlo Simulations ◽

Co2 Sequestration ◽

Binding free energy calculation of human beta defensin 3 with negatively charged lipid bilayer using free energy perturbation method

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106662 ◽

2021 ◽

pp. 106662

Author(s):

Ann Brewer ◽

Liqun Zhang

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Lipid Bilayer ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies

Journal of Computational Chemistry ◽

10.1002/jcc.20510 ◽

2006 ◽

Vol 28 (2) ◽

pp. 491-494 ◽

Cited By ~ 24

Author(s):

M. Rami Reddy ◽

U. C. Singh ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Perturbation Method ◽

Ab Initio ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method

Journal of Computational Chemistry ◽

10.1002/jcc.20617 ◽

2007 ◽

Vol 28 (5) ◽

pp. 932-937 ◽

Cited By ~ 8

Author(s):

Ravichandra Mutyala ◽

R. N. Reddy ◽

M. Sumakanth ◽

P. Reddanna ◽

M. Rami Reddy

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Adenosine Monophosphate ◽

Binding Affinities ◽

Relative Binding ◽

Fructose 1,6 Bisphosphatase ◽

Tautomerization of N6, N6-Dimethyl 2,6-Diamino Benz[cd]indole in the Gas Phase and in Aqueous Solution: a Combined Quantum Mechanical and Free Energy Perturbation Study

10.1063/1.41307 ◽

1991 ◽

Author(s):

M. R. Reddy ◽

R. J. Bacquet ◽

M. Varney

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Gas Phase ◽

Quantum Mechanical ◽

Computational Prediction of Molecular Hydration Entropy with Hybrid Scaled Particle Theory and Free-Energy Perturbation Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00325 ◽

2015 ◽

Vol 11 (10) ◽

pp. 4933-4942 ◽

Cited By ~ 9

Author(s):

Hwanho Choi ◽

Hongsuk Kang ◽

Hwangseo Park

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Computational Prediction ◽

Scaled Particle Theory ◽

Particle Theory ◽

Calculation of Absolute Protein–Ligand Binding Constants with the Molecular Dynamics Free Energy Perturbation Method

Methods in Molecular Biology - Molecular Modeling of Proteins ◽

10.1007/978-1-59745-177-2_6 ◽

2008 ◽

pp. 109-120 ◽

Cited By ~ 7

Author(s):

Hyung-June Woo

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Ligand Binding ◽

Perturbation Method ◽

Binding Constants ◽

Free Energy Perturbation Calculations within Quantum Mechanical Methodologies

Computational Approaches to Biochemical Reactivity ◽

10.1007/0-306-46934-0_2 ◽

2002 ◽

pp. 103-123

Author(s):

Robert V. Stanton ◽

Steven L. Dixon ◽

Kenneth M. Merz

Keyword(s):

Free Energy ◽

Quantum Mechanical ◽