Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Author:

Jia Xiangyu1,Wang Meiting1,Shao Yihan2,König Gerhard3,Brooks Bernard R.3,Zhang John Z. H.14,Mei Ye14

Affiliation:

1. State Key Laboratory of Precision Spectroscopy and Department of Physics and Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062, China

2. Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States

3. Laboratory of Computational Biology, National Institutes of Health, National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, Maryland 20852, United States

4. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

Funder

National Natural Science Foundation of China

Large Instruments Open Foundation, East China Normal University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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