A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy.

ABSTRACT: Based on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the noncovalent complexes in the S66 database, the fragment-based and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additio

SUBMITTER: Jimenez-Gravalos F 

PROVIDER: S-EPMC8901103 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature