A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges-Reference-Cited by-同舟云学术

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges

Published:2020-07-07 Issue:28 Volume:5 Page:17170-17181
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Kelly Braden D.¹^ORCID,Smith William R.¹²³^ORCID

Affiliation:

1. Department of Mathematics and Statistics, University of Guelph, Guelph, Ontario N1G 2W1, Canada

2. Department of Chemical Engineering, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada

3. Faculty of Science, Ontario Tech University, Oshawa, Ontario L1H 7K4, Canada

Funder

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acsomega.0c01148

Reference73 articles.

1. Free energy methods in molecular simulation

2. Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

3. Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo

4. Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization

5. Solubility of KF and NaCl in water by molecular simulation

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