Computational Drug Design
This project pursuits the development of molecules with specific properties. Therefore, methods are developed, which make the simulation of large molecular systems such as receptor-ligand-complexes possible. The focus lies on simulation of binding processes and estimation of binding affinities. Current highlights are our methods for reconstruction of a binding path of the ligand into the receptor and simulation inside the binding pocket. Using conformation dynamics together with PCCA+, we have designed a new generalized transfer operator for the simulation of molecular kinetics, which allows one to compute the transition rate matrix without running long molecular dynamics simulations. Our actual applications are development of pain relief drugs with restricted field of action and exploration of the toxicity of flame retardants.
Further information is available in the detailed project description.
Christoph Stein (Charité Berlin)
Roland Becker (BAM: Federal Institute for Materials Research and Testing)
Jörg Rademann (FMP: Leibniz-Institute for Molecular Pharmocology)
Hua Fan (Charité Berlin)