Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field
Author:
Affiliation:
1. Schrödinger, Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States
2. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300203w
Reference37 articles.
1. Comparison of Charge Models for Fixed-Charge Force Fields: Small-Molecule Hydration Free Energies in Explicit Solvent
2. Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment
3. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
4. Ligand solvation in molecular docking
5. Accuracy of free energies of hydration using CM1 and CM3 atomic charges
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