Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

Author:

Pan Xiaoliang1ORCID,Yang Junjie1,Van Richard1,Epifanovsky Evgeny2,Ho Junming3ORCID,Huang Jing4ORCID,Pu Jingzhi5ORCID,Mei Ye678ORCID,Nam Kwangho9ORCID,Shao Yihan1ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Parkway, Norman, Oklahoma 73019, United States

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

3. School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia

4. Key Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Westlake University, 18 Shilongshan Road, Hangzhou, Zhejiang 310024, China

5. Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, 402 North Blackford Street, LD326, Indianapolis, Indiana 46202, United States

6. State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200062, China

7. NYU−ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

8. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

9. Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States

Funder

Oklahoma Center for the Advancement of Science and Technology

National Natural Science Foundation of China

National Institute of General Medical Sciences

Office of the Vice President for Research, University of Oklahoma

College of Arts and Sciences, University of Oklahoma

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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