From: chemistry-request at
To: chemistry-request at
Date: Mon Mar 10 13:29:19 2014
Subject: 14.03.26 Webinar Presentation on Reaction Pathways using Quantum Mechanical/Molecular Mechanical Free Energy Simulations with Q-Chem and CHARMM
Time of Webinar:  1pm - 2pm EDT

Characterizing the free energy pathway of a chemical reaction can provide valuable information 
related to the mechanism, kinetics and thermodynamics of the reaction. In the case of complex 
biological systems, this can be a challenging task due to the multi-dimensional nature of the 
reaction pathway and the lack of a priori knowledge of the relevant reaction coordinates. This 
webinar will discuss the characterization of the multidimensional free energy surfaces associated 
with biochemical reactions and the identification of favorable reaction pathways using quantum 
mechanical/molecular mechanical (QM/MM) free energy simulations with Q-Chem and CHARMM. 
The free energy surfaces are generated by combining a finite temperature string method with 
umbrella sampling simulations. 

Abir Ganguly is a graduate student in the Sharon Hammes-Schiffer research group at the 
University of Illinois at Urbana-Champaign. He is part of a team that has the general interest of 
understanding enzymatic processes with particular emphasis on the role of hydrogen bonding, 
hydrogen tunneling, electrostatics, and motion in enzyme reactions. Specifically, his graduate 
research has focused on understanding the different aspects of chemistry of small, self-cleaving 
RNA enzymes, or ribozymes, using a variety of computational tools.
All @ signs were changed to [a] to fight spam. Before you send e-mail, you need to change [a] to @
For example: change joe[a] to
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at