An atomic surface site interaction point description of non-covalent interactions.

ABSTRACT: Molecular electrostatic potential surfaces (MEPS) calculated using density functional theory have been used to develop a simplified description of the non-covalent interaction properties of organic molecules. The Atomic Interaction Point (AIP) model introduced here represents an evolution of the Surface Site Interaction Point (SSIP) model described previously, in which a molecule is represented by a discrete set of interaction points that define sites of interaction with other molecules. The interaction sites are described by interaction parameters that are equivalent to the experimentally determined H-bond donor and acceptor parameters α and β. By using high electron density MEPS that lie inside the van der Waals surface, it is possible to obtain accurate interaction paramet

SUBMITTER: Storer MC 

PROVIDER: S-EPMC10732136 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature