Ontology highlight
ABSTRACT:
SUBMITTER: Wang J
PROVIDER: S-EPMC6535777 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Wang Jiang J Olsson Simon S Wehmeyer Christoph C Pérez Adrià A Charron Nicholas E NE de Fabritiis Gianni G Noé Frank F Clementi Cecilia C
ACS central science 20190415 5
Atomistic or ab initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the definition of coarse-grained molecular models. Existing coarse-graining approaches define an effective interaction potential to match defined properties of high-resolution models or experimental data. In this paper, we reformu ...[more]