Title:

The Role of Quantum Mechanics in Structure-Based Drug Design 

Author:

Kenneth M. Merz Jr
Department of Chemistry
The Pennsylvania State University

Abstract:

Semiempirical quantum chemical (QM) methods have had tremendous
impact on our understanding of chemical and biological systems. In
this presentation we will focus on the application of semiempirical
QM methods to solve relevant problems in structure-based drug design
(SBDD).  For example, we will describe recent application of these
methods to the scoring of protein-ligand poses, NMR spectroscopy,
X-ray spectroscopy, pairwise energy decomposition of protein-ligand
complexes and in QM/QSAR applications. Finally, we will summarize
our vision of the future application of quantum chemistry to SBDD.