Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models
Author:
Affiliation:
1. Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P. R. China
Funder
National Institutes of Health
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.8b11905
Reference87 articles.
1. Solvation energy in protein folding and binding
2. Free energy calculations: Applications to chemical and biochemical phenomena
3. Ligand solvation in molecular docking
4. The Many Roles of Computation in Drug Discovery
5. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
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