Monte Carlo simulation of differences in free energies of hydration
10.1063/1.449208
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Perturbation theory has been applied to calculate the relative free energies of hydration of methanol and ethane in dilute soluton. It is demonstrated that only two or three Monte Carlo simulations using double-wide sampling are necessary to obtain results with high precision. The small statistical uncertainty in the computed change in free energy of hydration and the good accord with experimental thermodynamic data are most encouraging for application of the procedure to a wide range of problems. Structural effects accompanying the mutation of methanol to ethane in water are also discussed; hydrogen bonding to the solute is essentialy eliminated by only a 25% reduction in the atomic charges of methanol.

Bibliography

Jorgensen, W. L., & Ravimohan, C. (1985). Monte Carlo simulation of differences in free energies of hydration. The Journal of Chemical Physics, 83(6), 3050–3054.

Authors 2
  1. William L. Jorgensen (first)
  2. C. Ravimohan (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 9:02 a.m.)
Deposited 1 year, 6 months ago (Feb. 9, 2024, 10:45 p.m.)
Indexed 1 month ago (July 14, 2025, 11:44 p.m.)
Issued 39 years, 11 months ago (Sept. 15, 1985)
Published 39 years, 11 months ago (Sept. 15, 1985)
Published Print 39 years, 11 months ago (Sept. 15, 1985)
Funders 0

None

@article{Jorgensen_1985, title={Monte Carlo simulation of differences in free energies of hydration}, volume={83}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.449208}, DOI={10.1063/1.449208}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jorgensen, William L. and Ravimohan, C.}, year={1985}, month=sep, pages={3050–3054} }