Theoretical and Computational Approaches to Biomolecular Structure

Abstract

Computational techniques for exploring three-dimensional (3D) structures of nucleic acids and proteins are now well recognized as invaluable tools for revealing details of molecular conformation, motion, and associated biological function. Over a decade ago, the theoretical chemist Henry Schaefer declared: “It is clear that theoretical chemistry has entered a new stage … with the goal of being no less than full partner with experiment” [1092].