Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties.

ABSTRACT: Developing a sufficiently accurate classical force field representation of molecules is key to realizing the full potential of molecular simulations as a route to gaining a fundamental insight into a broad spectrum of chemical and biological phenomena. This is only possible, however, if the many complex interactions between molecules of different species in the system are accurately captured by the model. Historically, the intermolecular van der Waals (vdW) interactions have primarily been trained against densities and enthalpies of vaporization of pure (single-component) systems, with occasional usage of hydration free energies. In this study, we demonstrate how including physical property data of binary mixtures can better inform these parameters, encoding more information about the unde

SUBMITTER: Boothroyd S 

PROVIDER: S-EPMC9254460 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature