Ontology highlight
ABSTRACT:
SUBMITTER: Potter TD
PROVIDER: S-EPMC8444346 | biostudies-literature | 2021 Sep
REPOSITORIES: biostudies-literature
Potter Thomas D TD Barrett Elin L EL Miller Mark A MA
Journal of chemical theory and computation 20210902 9
With a view to high-throughput simulations, we present an automated system for mapping and parameterizing organic molecules for use with the coarse-grained Martini force field. The method scales to larger molecules and a broader chemical space than existing schemes. The core of the mapping process is a graph-based analysis of the molecule's bonding network, which has the advantages of being fast, general, and preserving symmetry. The parameterization process pays special attention to coarse-grai ...[more]