Molecular Design
Computational Drug Design
Description
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.
Members
Peter Deuflhard
Alexander Bujotzek
Konstantin Fackeldey
Karsten Andrae
Olga Scharkoi
Vedat Durmaz
Ole Schütt
Martina Klimm
Responsible
Partners
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)
Funding
DFG Research Center MATHEON "Mathematics for key technologies",
Research Project A4 BAM Bundesanstalt für Materialforschung
Duration
07/2006 -