|CCL 13.06.13 Webinar: "The Q-Chem/Charmm Interface for QM/MM Studies"|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Tue Jun 4 15:07:18 2013
Subject: 13.06.13 Webinar: "The Q-Chem/Charmm Interface for QM/MM Studies"
Presenter: Prof. Lee Woodcock, University of South Florida Time: 3:00 p.m. - 4:00 p.m. EDT Register for Webinar at: https://attendee.gotowebinar.com/register/3198024478198776320 Summary: This webinar will provide an introduction to CHARMM and its interface to Q-Chem for performing additive QM/MM calculations. The presentation will cover a brief introduction to QM/MM methods and terminology and an overview of the types of problems for which they are best suited. We will then dive into setting up real-world QM/MM calculations and highlight the necessary components on both the CHARMM and Q-Chem sides. Finally, I will highlight two online resources (www.CHARMMing.org and www.charmmtutorial.org) that facilitate this entire process. About the Presenter: 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: 1) developing QM/MM methods, multiscale modeling methods, free energy methods and computer aided drug design techniques; 2) applying these methodologies to study enzymatic reactions, biomass degradation, inhibitor-receptor interaction, and several other topics of bio-organic, organic, and organo-metallic chemistry.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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