Coarse-grained force fields are an important tool for studying internal dynamics of large molecular systems on long timescales. Molecular dynamics simulations with reduced models outperform all-atomic approaches by orders of magnitude in terms of computational time and resources. However, coarse-grained force fields require a tedious parameterization process, with a lot of manual trial-and-error work. Here we present an application of a computational optimization method - an evolutionary algorithm - to find optimal coarse-grained force field parameters. This algorithm is applied to two reduced RNA force fields: one-bead per nucleotide and multiple-beads per nucleotide.

Application of an evolutionary algorithm to the coarse-grained force field optimization problem

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.