Force Fields for Structure Refinement and Computational Drug Design (2015–2017)
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.