Simulation of Complexes Molecular Systems Utilizing Hybrid Molecular Theories

Research Project Outline

The goals of the present research are to develop further hybrid molecular theories such as ONIOM and RISM-SCF already invented by the principle and co-principle investigators, to demonstrate the feasibility of applying such hybrid methods to simulation of structure, reactions and dynamics of complex molecular systems such as nano, biomolecular and solution phase systems, and to actually solve by simulation some of the important existing problems in these fields.