Published June 21, 2013
Molecular modeling helps scientists understand complex molecular systems
CCR scientists, in collaboration with scientists from Q-Chem Inc., are involved in the development and application of advanced quantum chemistry based computational methods that can be utilized to study structure and reactivity in molecular systems, including large molecules of biological interest such as proteins.
The goal is to better understand the mechanism by which complex molecular systems operate. Applications include enzymatic processes, the interaction between proteins and DNA, and pharmaceutical drug discovery.