8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Tue 611:23-14:00P10.17New approach to investigate the molecular recognition ofprotein toward structure-based drug design based on3D-RISM theoryYasuomi Kiyota, 1 Norio Yoshida, 2 and Fumio Hirata 11 Institute for Molecular Science, Myodaiji, Nishigonaka 38, 444-8585, Okazaki,Japan2 Institute for Molecular Science, Myodaiji, Nishigonaka38, 444-8585, Okazaki,JapanThe new approach to investigate the molecular recognition of protein based on the three dimensionalreference interaction site model (3D-RISM) theory which is a statistical mechanics theoryof molecular liquids is presented. Although 3D-RISM theory has successfully been applied tostudying the molecular recognition processes, the target ligand is limited to small molecules dueto the difficulty of solving the equations. This drawback of 3D-RISM theory can be overcome byusing the new method of 3D-RISM theory. The present method is applied to practical and noteworthyexamples. The result indicates that the method successfully reproduces the position of ligandmolecule.17