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Up Directory 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.
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