Dr. Niu Huang Principal Investigator National Institute of Biological Sciences (NIBS), Beijing

Abstract: The opening of the 21st century has marked with the sequencing of the human genome. Today, the understanding of the sequence, structure and function of biologically relevant targets is growing rapidly and researchers from multi-disciplines, physics and computational science in particular, are making significant contributions to modern biology and drug discovery. State-of-the-art computational chemistry techniques can be applied to study a wide range of chemical and biological systems of interest, which allowed us to access information that couldn’t be obtained by experimental techniques, to investigate structural phenomena and interpret energetic properties at an atomic level, and to identify novel chemical entities with desired biological characteristics.
Our laboratory is interested in developing and applying physics-based computational approaches to study the structural and energetic basis of molecular recognition (i.e., protein-protein, protein-DNA and protein-ligand interactions). Aside from its fundamental biological interest, such theoretical studies have tremendous practical values of which one of the most important is structure-based drug design. For example, we systematically improve the accuracy and efficiency of molecular docking by applying “fast-compute” docking approach to explore the conformational space followed with refining and rescoring using more rigorous molecular mechanics methods. We demonstrate that such incorporation of more accurate treatments of physical interactions greatly facilitates drug discovery against novel drug targets. 

Date&Time: August 31, 2012 (Friday) 10:30-11:30 a.m.
Location: 606 Conference Room, No.3 Heqing Road, Haidian District