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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS        
                   School of Computational Sciences	
                           (CSI 898-Sec 001) 
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Molecular Dynamics/Quantum Mechanics Studies of Spectra and Reactions.

			Adrian E. Roitberg
	              Biotechnology Division 
   National Institute of Standards and Technology, Gaithersburg, MD 

I will present coupled molecular dynamic /quantum mechanical studies of 
electronic spectra of prephenate and of reaction minima and barriers in the 
chorismate -> prephenate claisen rearrangement in an enzymatic active site. 
We will use recently developed techniques to include the active site in a 
quantum mechanical hamiltonian, making it tractable.  Extensive comparison 
with experimental evidence will be presented.
                        
			Monday , November 6, 2000
                                  4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served at 4:15 PM.
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Find the schedule at http://csi.gmu.edu/lcdm/seminar/schedule.html