From chemistry-request.,at,.ccl.net Mon Dec 16 17:05:38 1991
Date: Mon, 16 Dec 91 16:10:35 -0500
From: mckelvey ":at:" Kodak.COM
To: osc-: at :-Kodak.COM
Status: R

                   
			PRELIMINARY PROGRAM


		COMPUTATIONAL CHEMISTRY GORDON CONFERENCE 
	                  JUNE 29-JULY 3,1992
			    NEW HAMPTON, N.H.

			Chairman:      Dr. John McKelvey
				       Eastman Kodak, Rochester, N.Y.
			Vice-Chairman: Dr. Ken Houk
				       U.C.L.A., CA.

MONDAY
 Morning
    Speakers
	K. Lipkowitz	MODELING ENANTIOSELECTIVITY IN CHIRAL CHROMATOGRAPHY
	A. Brunger	APPLICATION OF SIMULATED ANNEALING FOR CONFORMATIONAL 
			SEARCHES OF PROTEINS
	R. Elber	REACTION PATH STUDIES OF CONFORMATIONAL TRANSITIONS IN 
			LIGAND 	DIFFUSION IN PROTEINS
  Afternoon/Evening
    Poster Session
     Chair  
	K. Houk
       
TUESDAY
 Morning	CHEMICAL APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY
  Chair	D. Dixon	CHEMICAL APPLICATIONS OF LOCAL DENSITY FUNCTIONAL 
			THEORY 
    Speakers
	A. Becke	DENSITY FUNCTIONAL THERMOCHEMISTRY
	T. Ziegler	A STUDY OF STRUCTURE AND REACTIVITY OF ORGANOMETALLIC 
			COMPLEXES USING DENSITY FUNCTIONAL THEORY
	D. Salahub	QUANTUM MECHANICAL MODELING USING DENSITY FUNCTIONAL 
			THEORY
 Evening
    Speakers
	M. Field	USE OF DYNAMICS IN Q.M. FOR DETERMINATION OF ELECTRONIC 
			STRUCTURES OF GROUND AND EXCITED STATES 	
	M. Teter	DYNAMIC REACTIONS IN EXTENDED SYSTEMS: DEFECT 
			FORMATION IN SIO2	

WEDNESDAY
 Morning
    Speakers
	A. Warshel	COMPUTER SIMULATIONS OF CHEMICAL PROCESSES IN PROTEINS
			IN SOLUTION
	B. Honig	CONTINUUM TREATMENT OF HYDROPHOBIC AND ELECTROSTATIC 
			FREE ENERGIES		
	N. Richards	MODELING PHOTOACTIVE PEPTIDE MIMETICS IN GAS PHASE 
			AND SOLUTION		

 Afternoon Discussion	FORCE FIELDS

 Afternoon/Evening Poster Session
  Chair	K. Houk

THURSDAY
 Morning
    Speakers
	R. Friesner	PSEUDOSPECTRAL METHODS			
	W. Thiel	A CRITICAL OVERVIEW OF SEMI-EMPIRICAL METHODS			
	M. Guest	QUANTUM CHEMISTRY ON PARALLEL PROCESSORS: ALGORITHMS
			AND APPLICATIONS			
 Evening	Graphics and Reactivity
    Speakers
	J. Weber	CHEMICAL REACTIVITY AND MOLECULAR GRAPHICS			
	A. Lesk	        COMPUTER GRAPHICS AND COMPUTATIONAL ANALYSIS OF 
			PROTEIN STRUCTURE		

FRIDAY
 Morning
    Speakers
	R. Messmer	A NEW TYPE OF CLASSICAL FORCE FIELD WITH EXPLICT
			ELECTRONIC DEGREES OF FREEDOM: THEORY AND APPLICATION