Subject: Chicago computational chemistry club

From: [email-masked] (Shashi, Drug Design, K-201/1825 ; 708-982-4545)
Date: Tue, 19 Jul 1994 16:19:12 -0500

July 19, 1994

Chicago Computational Chemistry Club (CCCC)

Dear CCCC participant,

The next seminar talk under the CCCC auspicies will be held on
Thursday, the 8th September, 1994 at the Northwestern University campus, 
as outlined below. 

Speaker :	Peter J. Zielinski
		Illinois Institute of Technology

Title :		A New Method for Designing Ligands

Venue :		Room No. 1358, Tech Building,
		Department of Physics,
		Northwestern University,
		2145 Sheridan Road,
		Evanston IL 60208.

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] ; Mark Ratner:  708-491-5652 ; e-mail :
[email-masked]).  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

Peter J. Zielinski
Illinois Institute of Technology

A New Method for Designing Ligands

Thursday, September 8, 7:30 p.m.

Room No. 1358, Tech Building,
Department of Physics,
Northwestern University,
2145 Sheridan Road,
Evanston IL 60208.

Abstract:  

A method for designing ligands based upon the concept of simulated
annealing is described.  At a given temperature, ligand fragments are
randomly selected and placed within a specified region, often replacing
existing ligand fragments.  For each new ligand fragment combination, bonded
and nonbonded energies are compared to those of the previous combination.
Acceptance or rejection of the new ligand fragment combination is decided
using the Boltzman distribution.  Thus, unfavorable fragment switches are
sometimes accepted, sacrificing immediate energy gains in an attempt to
find fragment combinations with energies approaching the global energy
minimum.  As temperature is lowered, unfavorable fragment switches become
less likely and energetically favorable fragments become increasingly
difficult to dislodge.  The process is halted when the frequency of
switches becomes small.

Directions :

General (from South) : Take Dempster (East) exit from I-94. Go north (left turn)
on Chicago Avenue after you get into Evanston. After a mile or so, 
Chicago Aveneue will merge with Sheridan Road. Keep to the right lane.
The NWU campus containing the Tech bldg is on the right hand side.

General (from North) : Take Rt 41 south exit from I-94. Go east (left turn)
on Lake avenue. Turn right (south) on Sheridan Road. Follow Sheridan going
South till the Noyes street vicinity. The NWU campus containing the 
Tech bldg is on the left hand side.

For more detailed directions to reach Northwestern University and parking
information, please contact :

Professor Mark Ratner : 708-491-5652 ; e-mail : [email-masked]
or his secretary : Doreen Kaplan 708-491-2983.