Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations-Reference-Cited by-同舟云学术

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

Published:2009-01-02 Issue:2 Volume:5 Page:350-358
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mobley David L.¹,Bayly Christopher I.¹,Cooper Matthew D.¹,Shirts Michael R.¹,Dill Ken A.¹

Affiliation:

1. Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148 Department of Pharmaceutical Chemistry, University of California at San Francisco, San Francisco, California 94158 Merck-Frosst Canada Ltd., 16711 TransCanada Highway, Kirkland, Quebec, Canada H9H 3L1, and Department of Chemical Engineering, University of Virginia, P.O. Box 400741, Charlottesville, Virginia 22904-4741

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800409d

Reference46 articles.

1. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

2. Accurate Transferable Model for Water, n-Octanol, and n-Hexadecane Solvation Free Energies

3. New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures

4. Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

5. Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

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