Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.

ABSTRACT: Tautomerization of amino acids between the neutral form (NF) and the zwitterionic form (ZW) in water has been extensively studied, often using glycine as a model to understand this fundamental process. In spite of many advanced studies, the tautomerization reaction remains poorly understood because of the intrinsic complexities of the system, including multiple accessible reaction pathways, charge transfer, and variations of solvation structure. To establish an accurate model that can be used for molecular dynamics simulations, a ReaxFF reactive force field has been developed for glycine. A training set for the ReaxFF hydrocarbon potential was augmented with several glycine conformers and glycine-water complexes. The force field parameters were optimized to reproduce the quantum mechanical

SUBMITTER: Rahaman O 

PROVIDER: S-EPMC3042430 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature