Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water-Reference-Cited by-同舟云学术

Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water

Published:2000-03-01 Issue:12 Volume:122 Page:2878-2888
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Duffy Erin M.¹,Jorgensen William L.¹

Affiliation:

1. Contribution from the Central Research Division, Pfizer Inc., Groton, Connecticut 06340, and Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja993663t

Reference41 articles.

1. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

2. Free energies of hydration for organic molecules from Monte Carlo simulations

3. omnisol: Fast Prediction of Free Energies of Solvation and Partition Coefficients

4. Semianalytical treatment of solvation for molecular mechanics and dynamics

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