Ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins.

ABSTRACT: We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is pr

SUBMITTER: Cerutti DS 

PROVIDER: S-EPMC4196740 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature