Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters.

ABSTRACT: Molecular dynamics simulations are helpful tools for a range of applications, ranging from drug discovery to protein structure determination. The successful use of this technology largely depends on the potential function, or force field, used to determine the potential energy at each configuration of the system. Most force fields encode all of the relevant parameters to be used in distinct atom types, each associated with parameters for all parts of the force field, typically bond stretches, angle bends, torsions, and nonbonded terms accounting for van der Waals and electrostatic interactions. Much attention has been paid to the nonbonded parameters and their derivation, which are important in particular due to their governance of noncovalent interactions, such as protein-ligand binding.

SUBMITTER: Kantonen SM 

PROVIDER: S-EPMC7101068 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature