Drug Designing: Open Access
Open Access

Computational studies of chemical reactions in drug targets and catalytic routes to drug compounds

4^th Annual Congress on Drug Discovery & Designing

July 03-04, 2017 Bangkok, Thailand

Hajime Hirao

The City University of Hong Kong, China

Scientific Tracks Abstracts: Drug Des

Abstract :

The physical principles used in computational chemistry underlie all branches of chemistry; as such, computational chemistry has unlimited potential to contribute to the advancement of fundamental chemistry in every different subdiscipline as well as to finding solutions to critical challenges that humankind faces today, such as healthcare and energy/ environmental issues. With this in mind, our computational exploration of chemistry applies quantum chemistry, multiscale QM/MM and QM/QM approaches and many other advanced computational chemistry techniques to a broad range of complex molecular systems such as metalloenzymes, transition-metal catalysts, drugs/drug targets, metal-organic frameworks (MOFs) and nanomaterials. In particular, using computational approaches and often with experimental collaborators, we seek to derive information about chemical reaction mechanisms and bonding patterns of these complex molecules. We are also developing efficient computational methods and algorithms, in the hope that our new computational methods will expand the capability of computational chemistry and thereby enable one to simulate the behavior of complex molecular systems with higher reliability and predictability in the future.

Biography :

Hajime Hirao has received his BEng and MEng degrees from Kyoto University and his PhD from The University of Tokyo. He did his Post-doctorate at The Hebrew University of Jerusalem, Emory University and Kyoto University. Prior to that, he has worked for three years at the Novartis Institute in Japan. Currently, he is an Associate Professor at The City University of Hong Kong, China. Over the years, he has been interested in computational and theoretical aspects of chemistry, especially chemical reactions.

Email: hhirao@cityu.edu.hk