Ontology highlight
ABSTRACT:
SUBMITTER: Zhang P
PROVIDER: S-EPMC6448400 | biostudies-literature | 2019 Jan
REPOSITORIES: biostudies-literature
Zhang Pan P Shen Lin L Yang Weitao W
The journal of physical chemistry. B 20190115 4
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simulations. Despite its success on reaction free energy calculations, how to identify new configurations on insufficiently sampled regions during MD and how to update the current ML models with the growing database on the fly are both very important but ...[more]