Explicit Representation of Cation-π Interactions in Force Fields with 1/r⁴ Nonbonded Terms.

ABSTRACT: The binding energies for cation-π complexation are underestimated by traditional fixed-charge force fields owing to their lack of explicit treatment of ion-induced dipole interactions. To address this deficiency, an explicit treatment of cation-π interactions has been introduced into the OPLS-AA force field. Following prior work with atomic cations, it is found that cation-π interactions can be handled efficiently by augmenting the usual 12-6 Lennard-Jones potentials with 1/r⁴ terms. Results are provided for prototypical complexes as well as protein-ligand systems of relevance for drug design. Alkali cation, ammonium, guanidinium, and tetramethylammonium were chosen for the representative cations, while benzene and six heteroaromatic molecules were used as the π systems.

SUBMITTER: Turupcu A 

PROVIDER: S-EPMC7935430 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature