GAMESS as a quantum-mechanical platform for drug research

International Conference and Exhibition on Computer Aided Drug Design & QSAR

October 29-31, 2012 DoubleTree by Hilton Chicago-North Shore, USA

Yuri Alexeev, Michae P. Mazanetz, Osamu Ichihara and Dmitri G. Fedorov

Posters: Drug Design

Abstract :

Driven by a steady improvement of computational hardware and significant progress in ab initio method development, quantum-mechanical approaches can now be applied to large biochemical systems and drug design. We present the methods implemented in GAMESS, which can be used for drug research. An emphasis is put on the linearly scaling quantum chemistry method called fragment molecular orbital (FMO). We demonstrate use of FMO in the protein-ligand binding, structure-activity relationship studies, fragment- and structure-based drug design in detail.

Biography :

Yuri Alexeev has completed his Ph.D in the group of Professor Mark Gordon at Iowa State University. Currently he is an assistant computational scientist in Argonne Leadership Computing Facility at Argonne National Laboratory. He has published more than 20 papers in reputed journals and wrote three book chapters. Yuri Alexeev is also one of the GAMESS developers.