Accurate Host-Guest Binding Free Energies Using the AMOEBA Polarizable Force Field.

ABSTRACT: A grand challenge of computational biophysics is accurate prediction of interactions between molecules. Molecular dynamics (MD) simulations have recently gained much interest as a tool to directly compute rigorous intermolecular binding affinities. The choice of a fixed point-charge or polarizable multipole force field used in MD is a topic of ongoing discussion. To compare alternative methods, we participated in the SAMPL7 and SAMPL8 Gibb octaacid host-guest challenges to assess the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) polarizable multipole force field. Advantages of AMOEBA over fixed charge models include improved representation of molecular electrostatic potentials and better description of water occupying the unligated host cavity. Prospective pr

SUBMITTER: Chung MKJ 

PROVIDER: S-EPMC10878370 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature