Free energy calculation for chemical reactions in condensed systems by the QM/MM approach combined with a theory of solutions

18 March 2009 (Wed), 3:30 pm - 5:00 pm

8F large seminar room, Sengen site

Prof. Hideaki Takahashi (高橋英明准教授)

Graduate School of Engineering Science, Osaka University (大阪大学大学院基礎工学研究科)

Free energy calculation for chemical reactions in condensed systems by the QM/MM approach combined with a theory of solutions

The quantity that governs the reaction pathway in a condensed system is, of course, the free energy change associated with the chemical process. Hence, it is of primary importance to develop an efficient method to compute free energy change for chemical events in many- particle systems. There are, however, two major difficulties in computing the free energy. One is related to the quantum chemical calculations for large systems and another is to the free energy calculation by the method of molecular simulations. Our strategy to overcome these obstacles is to combine the QM/MM approach and a novel theory of solutions termed as the theory of energy representation. Our recent works demonstrated that the approach is efficient and accurate for the computation of the free energies. In this seminar we give the outline of the method and present some applications to chemical reactions in solutions and biological systems.

Dr. Tsuyoshi Miyazaki(宮崎剛)