Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term-Reference-Cited by-同舟云学术

Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term

Published:2021-11-21 Issue:19 Volume:155 Page:194103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Naseem-Khan Sehr¹^ORCID,Piquemal Jean-Philip²^ORCID,Cisneros G. Andrés¹^ORCID

Affiliation:

1. Department of Chemistry, University of North Texas, Denton, Texas 76201, USA

2. Laboratoire de Chimie Théorique, Sorbonne Université, UMR 7616 CNRS, 75005 Paris, France

Funder

National Institutes of Health

National Science Foundation

XSEDE

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/am-pdf/10.1063/5.0072380

Reference52 articles.

1. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

2. Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

3. AMOEBA+ Classical Potential for Modeling Molecular Interactions

4. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

5. An effective fragment method for modeling solvent effects in quantum mechanical calculations

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