Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry.

ABSTRACT: Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a multitude of molecular conformations exists on incredibly complex potential energy surfaces (PES). Here, we borrow a computational technique originally conceived to be used in the context of biological simulations, together with empirical force fields, and apply it to organic chemical problems. Replica-exchange molecular dynamics (REMD) permits thorough exploration of the PES. We combined REMD with density functional tight binding (DFTB), thereby establishing the level of accuracy necessary to analyze small molecular systems. Through the

SUBMITTER: Petraglia R 

PROVIDER: S-EPMC5324590 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature