New advances in the development of linear-scaling density-functional expansion methods for the fast, accurate modeling of large systems in complex chemical environments are presented.  These methods utilize a self-consistent hybrid molecular orbital/density functional model for the energy that greatly increases computational efficiency.  These methods offer the framework for the development of a fully quantum mechanical force field that can be used for molecular simulations or drug design applications of large systems.  Applications of these methods to the study of the catalytic mechanisms of RNA enzymes   are described.  The results provide deep insight into the details of how RNA enzymes work, and the the factors the regulate reactivity. 

Density-functional expansion methods for simulations of biocatalysis

243rd National Meeting (2012)

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