Theme2 Five-Year Goals
We will design drug-candidate molecules that strongly bind with target proteins, a major concern in the development of new therapeutic drugs, and verify the usefulness of the design technology using experimental data. In addition, we will establish a fragment search method based on the three-dimensional reference interaction site model (3D-RISM) theory, and develop a dynamic molecular docking method for proteins with soft target sites.
Sub Theme A
Simulation for drug design using massively parallel binding free energy calculations
(Hideaki Fujitani・Research Center for Advanced Science and Technology, The University of Tokyo (RCAST, The University of Tokyo))
Sub Theme B
Development of drug searching method to proteins with flexible binding sites
(Noriaki Okimoto・RIKEN)
