Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory.

ABSTRACT: Chemical reactions constitute the central feature of many liquid, material, and biomolecular processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical reactions given the fixed bonding topology of most force fields, while modeling chemical reactions using ab initio molecular dynamics is limited to shorter time and length scales given its high computational cost. As such, the multiscale reactive molecular dynamics method provides one promising alternative for simulating complex chemical systems at atomistic detail on a reactive potential energy surface. However, the parametrization of such models is a key barrier to their applicability and success. In this work, we present reactive MD models derived from constrained density functional theory that are both

SUBMITTER: Li C 

PROVIDER: S-EPMC8480781 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature