Structure-guided forcefield optimization.

ABSTRACT: Accurate modeling of biomolecular systems requires accurate forcefields. Widely used molecular mechanics (MM) forcefields obtain parameters from experimental data and quantum chemistry calculations on small molecules but do not have a clear way to take advantage of the information in high-resolution macromolecular structures. In contrast, knowledge-based methods largely ignore the physical chemistry of interatomic interactions, and instead derive parameters almost exclusively from macromolecular structures. This can involve considerable double counting of the same physical interactions. Here, we describe a method for forcefield improvement that combines the strengths of the two approaches. We use this method to improve the Rosetta all-atom forcefield, in which the total energy is expressed

SUBMITTER: Song Y 

PROVIDER: S-EPMC3457920 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature