Perturbation approach to the free energy of solution

Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00826 ◽

2018 ◽

Vol 15 (1) ◽

pp. 424-435 ◽

Cited By ~ 13

Author(s):

César de Oliveira ◽

Haoyu S. Yu ◽

Wei Chen ◽

Robert Abel ◽

Lingle Wang

Keyword(s):

Free Energy ◽

Free Energy Perturbation ◽

Perturbation Approach ◽

Binding Affinities ◽

Relative Binding ◽

Energy Perturbation

Download Full-text

Quantum Mechanical Studies on Free Energy of Solution of some Vitamins and their Correlation with Bioavailability

DJ Journal of Engineering Chemistry and Fuel ◽

10.18831/djchem.org/2016011001 ◽

2016 ◽

Vol 1 (1) ◽

pp. 1-14

Author(s):

S Suganthi ◽

◽

V Kannappan ◽

V Sathyanarayanamoorthi ◽

◽

...

Keyword(s):

Free Energy ◽

Quantum Mechanical ◽

Free Energy Of Solution ◽

Mechanical Studies

Download Full-text

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 ◽

Free Energy Perturbation ◽

Quantum Mechanical ◽

Perturbation Approach ◽

Quantum Mechanical Calculations ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

Download Full-text

Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

The Journal of Chemical Physics ◽

10.1063/1.4870037 ◽

2014 ◽

Vol 140 (13) ◽

pp. 134111 ◽

Cited By ~ 5

Author(s):

Daiki Suzuoka ◽

Hideaki Takahashi ◽

Akihiro Morita

Keyword(s):

Free Energy ◽

Electron Density ◽

Density Fluctuation ◽

Perturbation Approach ◽

Electron Density Fluctuation

Download Full-text

Efficient free energy calculations on small molecule host-guest systems-A combined linear interaction energy/one-step perturbation approach

Journal of Computational Chemistry ◽

10.1002/jcc.21116 ◽

2009 ◽

Vol 30 (2) ◽

pp. 212-221 ◽

Cited By ~ 24

Author(s):

Chris Oostenbrink

Keyword(s):

Free Energy ◽

Interaction Energy ◽

Small Molecule ◽

Free Energy Calculations ◽

Perturbation Approach ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Energy Calculations ◽

One Step

Download Full-text

Free energy perturbation approach for the rational engineering of the antibody for human hepatitis B virus

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2010.11.010 ◽

2011 ◽

Vol 29 (5) ◽

pp. 643-649 ◽

Cited By ~ 7

Author(s):

Hwangseo Park ◽

Young Ho Jeon

Keyword(s):

Free Energy ◽

Hepatitis B Virus ◽

Hepatitis B ◽

Free Energy Perturbation ◽

Perturbation Approach ◽

Rational Engineering ◽

Human Hepatitis ◽

B Virus ◽

Energy Perturbation

Download Full-text

Solubility study of cefpodoxime acid antibiotic in terms of free energy of solution - Insights from polarizable continuum model (PCM) analysis

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.10.019 ◽

2016 ◽

Vol 224 ◽

pp. 657-661 ◽

Cited By ~ 1

Author(s):

V. Sathyanarayanamoorthi ◽

S. Suganthi ◽

V. Kannappan ◽

R. Kumar

Keyword(s):

Free Energy ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Solubility Study ◽

Polarizable Continuum ◽

Free Energy Of Solution

Download Full-text

Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00362 ◽

2019 ◽

Vol 59 (9) ◽

pp. 3794-3802 ◽

Cited By ~ 12

Author(s):

Wei Jiang ◽

Christophe Chipot ◽

Benoît Roux

Keyword(s):

Free Energy ◽

Binding Affinity ◽

Free Energy Perturbation ◽

Perturbation Approach ◽

Relative Binding Affinity ◽

Relative Binding ◽

Energy Perturbation

Download Full-text

Comparison between the experimental and calculated excess free energy of solution of helium, hydrogen, and argon in some water + alcohol systems

The Journal of Physical Chemistry ◽

10.1021/j100523a004 ◽

1977 ◽

Vol 81 (8) ◽

pp. 703-705 ◽

Cited By ~ 2

Author(s):

M. Lucas ◽

R. W. Cargill

Keyword(s):

Free Energy ◽

Excess Free Energy ◽

Free Energy Of Solution ◽

Water Alcohol

Download Full-text

Calculation of Relative Binding Free Energy Differences for Fructose 1,6-Bisphosphatase Inhibitors Using the Thermodynamic Cycle Perturbation Approach

Journal of the American Chemical Society ◽

10.1021/ja0103288 ◽

2001 ◽

Vol 123 (26) ◽

pp. 6246-6252 ◽

Cited By ~ 53

Author(s):

M. Rami Reddy ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Binding Free Energy ◽

Thermodynamic Cycle ◽

Perturbation Approach ◽

Relative Binding ◽

Fructose 1,6 Bisphosphatase

Download Full-text