------------------------------------------------------------------------
    COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
	                      CSI 898-Sec 001  
------------------------------------------------------------------------
         Genetic Algorithms: Introduction and Application to Protein 
               Conformations and Cluster Minimizations.

                           Adrian Roitberg
     National Institute of Standards and Technology, Gaithersburg,MD

     I will introduce the main concepts behind the concept of genetic 
algorithms, a global optimization technique loosely based on ideas from 
Darwinian Evolution. The ideas of crossover and mutation as drivers of  
optimization will be reviewed and examples of their use (and abuse) will be 
provided. This technique has been recently introduced as a candidate to 
solve the 'multiple minima problem' that affects the protein folding issue.
An improvement (reminiscent of Lamarckian genetics) to the regular GA method
is suggested as a way to reduce the conformational space to be visited
during the optimization. This method is used for the global minimization of 
a designer peptide (AFPGA) which is small enough to permit a full
description of its potential energy surface. If time permits, I will also 
present some recent results for the optimization of inorganic molecular
microclusters.

	               Monday , March 16 1998
                                 4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served.
--------------------------------------------------------------------------
(http://www.csi.gmu.edu/lcdm/seminar/schedule.html)