Subject: Chicago computational chemistry club meeting

From: [email-masked] (Shashi, Drug Design, K-201/1825 ; 708-982-4545)
Date: Wed, 5 Oct 1994 10:53:43 -0500

September 30, 1994

Chicago Computational Chemistry Club (CCCC)

Dear CCCC participant,

The next seminar talk under the CCCC auspicies will be held on
Wednesday, the 26th October, 1994 at the Chicago Technology Park, 
as outlined below. 

Speaker :	Paul A. Bash
		Argonne National Laboratories

Title :		Computer Simulation of Enzyme Reactions

Venue :		Chicago Technology Park,
		2201 West Campbell Park Drive
		Chicago IL 60612.

Pizza and soft drinks will be served from 6:30 - 7:30.

Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545,
e-mail : [email-masked] ; Ray Willis:  (e-mail : [email-masked]
312-829-7252). If you cannot attend, please call anyway to confirm or 
change your address.

Hope to see you again soon.

Best wishes,

Shashi Rao

================================================================

The Chicago Computational Chemistry Club

Presents

Paul A. Bash
Argonne National Laboratories

Computer Simulation of Enzyme Reactions

Wednesday, October 26, 1994, 7:30 p.m.

Abstract:  
========

A combined Quantum Mechanics (MOPAC) and Molecular Mechanics (CHARMM)
method that is suitable for the study of the detailed atomic mechanisms
associated with enzyme reactions has been developed. This method has
recently been implemented on a 128 node IBM SP1 and applied to the reaction
catalysed by the enzyme Malate Dehydrogenase which interconverts malate
and oxaloacetate in the citric acid cycle.  We determined the complete
minimum energy surface for the hydride and proton transfer reactions
associated with the mechanism for this enzyme. The results suggest a
concerted reaction with a single transition state for the hydride and
proton transfers during the conversion of malate to oxaloacetate.  In
addition to this minimum energy analysis, methods to determine relative
binding free energies for native and mutant enzyme transition states will
be discussed.

Directions :
===========

Take Eisenhower expressway (Interstate 290) West from Interstate 90/94.
Exit Damen Avenue (South) to Harrison St. (West). Turn left on Leavitt
Avenue (there is a stop sign at the Harrison-Leavitt intersection).
The Chicago Technology park is half a block away, on West Campbell Park
Drive. For any further clarifications, please call Ray Willis directly.