Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Author:

Chen Lieyang12ORCID,Cruz Anthony13ORCID,Roe Daniel R.4,Simmonett Andrew C.4ORCID,Wickstrom Lauren5ORCID,Deng Nanjie6ORCID,Kurtzman Tom123ORCID

Affiliation:

1. Department of Chemistry, Lehman College, The City University of New York, 250 Bedford Park Boulevard West, Bronx, New York 10468, United States

2. Ph.D. Program in Biochemistry, The Graduate Center of The City University of New York, New York, New York 10016, United States

3. Ph.D. Program in Chemistry, The Graduate Center of The City University of New York, New York, New York 10016, United States

4. Laboratory of Computational Biology, National Institutes of Health − National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, United States

5. Department of Science, Borough of Manhattan Community College, The City University of New York, New York, New York 10007, United States

6. Department of Chemistry and Physical Sciences, Pace University, New York, New York 10038, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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