Chicago computational chemistry club

 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 : rao "at@at" skcla.monsanto.com ; Mark Ratner:  708-491-5652 ; e-mail :
 ratner "at@at" mercury.chem.nwu.edu).  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 : ratner "at@at"
 mercury.chem.nwu.edu
 or his secretary : Doreen Kaplan 708-491-2983.