|CCL 14.03.26 Webinar Presentation on Reaction Pathways using Quantum Mechanical/Molecular Mechanical Free Energy Simulations with Q-Chem and CHARMM|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
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
Registration: https://attendee.gotowebinar.com/register/2492938463803940865 Time of Webinar: 1pm - 2pm EDT Summary: 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.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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]big123comp.com to firstname.lastname@example.org
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at http://www.ccl.net/chemistry/a/conferences/.
Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!!
|Modified: Mon Mar 10 17:29:19 2014 GMT|
|Page accessed 1415 times since Mon Mar 10 17:29:19 2014 GMT|
Please help maintain CCL: If you found that your conference is listed here, please consider supporting CCL as a Supporting Member or use other Paid Services of CCL to ensure the continuation of this useful service. We cannot do it without your help.