Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field.

ABSTRACT: Molecular dynamics (MD) simulations based on atomic models play an important role in the drug-discovery process to screen molecules, estimate binding free energies, and optimize lead compounds in chemical space. Accurate computations of thermodynamic and kinetic properties using MD simulations are highly dependent on the accuracy of the underlying atomic force field. In this context, going beyond the nonpolarizable fixed-charge model by accounting explicitly for induced polarization is highly desirable. The CHARMM polarizable force field based on classical Drude oscillators, in which an auxiliary charged particle is attached via a harmonic spring to its parent nucleus, offers both a computationally convenient and rigorous framework to model explicitly induced electronic polarization in MD

SUBMITTER: Rupakheti CR 

PROVIDER: S-EPMC8578466 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature