Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration.

ABSTRACT: Force field parametrization involves a complex set of linked optimization problems, with the goal of describing complex molecular interactions by using simple classical potential-energy functions that model Coulomb interactions, dispersion, and exchange repulsion. These functions comprise a set of atomic (and molecular) parameters and together with the bonded terms they constitute the molecular mechanics force field. Traditionally, many of these parameters have been fitted in a calibration approach in which experimental measures for thermodynamic and other relevant properties of small-molecule compounds are used for fitting and validation. As these approaches are laborious and time-consuming and represent an underdetermined optimization problem, we study methods to fit and derive an increa

SUBMITTER: Visscher KM 

PROVIDER: S-EPMC7061328 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature