Conference Service Mandl

abstract: The Symposium will deal with molecular modeling of biological systems. Emphasis will be given to applications of quantum chemical methods to molecular medicine. These are increasingly faster and accurate, becoming a valuable tool in the search for active substances. These methods help study inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors. In particular, density functional theory (DFT)-based molecular dynamics (MD) simulations hybrid molecular mechanics schemes have recently emerged as a powerful tool to provide structural and spectroscopic information on novel anticancer drugs that target DNA as well as to lead to mechanistic hypotheses for a variety of enzymes of pharmacological relevance. Recent advances that increase the accuracy of DFT and the efficiency of investigating rare events are further expanding the domain of applications of DFT/MD to medicinal chemistry.