An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Author:

Huang Jing12,Mei Ye34,König Gerhard5,Simmonett Andrew C.2,Pickard Frank C.2,Wu Qin6ORCID,Wang Lee-Ping7ORCID,MacKerell Alexander D.1ORCID,Brooks Bernard R.2,Shao Yihan89ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, Maryland 21201, United States

2. 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

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

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

5. Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr, NRW Germany, EU

6. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States

7. Department of Chemistry, University of California, 1 Shields Avenue, Davis, California 95616, United States

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

9. Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States

Funder

Small Business Innovative Research and Small Business Technology Transfer

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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