Force Fields for Structure Refinement and Computational Drug Design (2015-2017)
Abstract
The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which interatomic interactions are represented. Highly optimized and well-validated interaction parameters are available for common biomolecules (amino acids, sugars, lipids etc.) but not for co-factors, substrates and potential drug molecules or other molecules of interest such as polymers and dendrimers. The aim of this project is to develop and validate geometric and interaction parameters (force fields) for complex organic molecules and use these to facilitate bio-molecular structure refinement and computation drug design.
