Q-Chem Webinar 9

The Q-Chem/CHARMM Interface for QM/MM Studies

Prof. H. Lee Woodcock
Presented by Prof. H. Lee Woodcock on

Dr. Lee Woodcock is devoted to the development and application of computational chemistry techniques to solve interesting problems that exist at the interface of chemistry, biology and medicine. He obtained a B.Sc. degree from Appalachian State University (Boone, NC). Then he studied at the University of Georgia for his Ph.D. degree with Prof. Fritz Schaefer (Member Emeritus, Q-Chem board), and at the National Institutes of Health for his postdoctoral training with Dr. Bernard Brooks (one of the main developers of the CHARMM molecular mechanics software package). Among his many accomplishments at Georgia and NIH, Dr. Woodock developed the Q-Chem/Charmm interface which has become a popular platform for studying enzymatic reactions.

Since 2009, Dr. Woodcock has been an assistant professor of chemistry at the University of South Florida, where his research lab focuses on:

developing QM/MM methods, multiscale modeling methods, free energy methods and computer aided drug design techniques; applying these methodologies to study enzymatic reactions, biomass degradation, inhibitor-receptor interaction, and several other topics of bio-organic, organic, and organo-metallic chemistry.

Abstract

This video provides an introduction to CHARMM and its interface to Q-Chem for performing additive QM/MM calculations.

The presentation gives a brief introduction to QM/MM methods and terminology and an overview of the types of problems for which they are best suited. We then dive into setting up real-world QM/MM calculations and highlight the necessary components on both the CHARMM and Q-Chem sides. Finally, two online resources are highlighted (www.CHARMMing.org and www.charmmtutorial.org) that facilitate this entire process.