Subject: Computers in Chemistry event in New York City 4/28/00

From: "Slutsky, Bruce" <[email-masked]>
Date: Thu, 13 Apr 2000 17:59:42 -0400

The New York Section
            of the American Chemical Society
          Computers in Chemistry Topical Group

DATE:    Friday, April 28, 2000

TIMES:   Dinner - 4:00 PM
         Social hour - 5:30 PM
         Seminar - 6:00 PM

PLACE:   New York University
         Room 1003 Main Building
         31 Washington Place
         New York, N.Y.  10003

SPEAKER: Dr. Carlos Simmerling
         Department of Chemistry
         SUNY at Stony Brook
         Stony Brook, New York  11794

                 "BRIDGING THE GAP
          BETWEEN LOW AND HIGH RESOLUTION
              BIOMOLECULAR STRUCTURES
         WITH MOLECULAR DYNAMICS SIMULATIONS"

ABSTRACT:
Genome projects are rapidly providing vast numbers of DNA
sequences. The value of these sequences would be greatly
enhanced by detailed three-dimensional structures for the
proteins that they encode. Rapid methods for predicting
structures will therefore become increasingly important
in the near future. Such predictions, however, are likely
to have regions of poor quality even in the best cases. Our
research focuses on developing computer simulation techniques
to improve the accuracy in these models to the level required
for insight into function and design of compounds to modify
that function. This seminar will describe our recent progress
in method development and application to protein loops as well
as entire protein structures.

Dr. Carlos Simmerling began his undergraduate work at St Xavier
College in Chicago and completed his bachelor's degree in 1991
at the Univ. of Illinois at Chicago. He remained at UIC for
graduate study under Ron Elber and received his Ph.D. in
Chemistry from UIC in 1994. This was followed by postdoctoral
study with Peter Kollman in the Department of Pharmaceutical
Chemistry at UCSF from 1994-1998. He is currently an assistant
professor in the Department of Chemistry at SUNY Stony Brook,
and is also a member of Stony Brook's Center for Structural
Biology.  Dr. Simmerling recently received an AMDeC
Tartikoff/Perelman/EIF Young Investigator Award for breast
cancer research.

RESERVATION:    For dinner, please contact
                Dr. John M. Halpin
                212-998-8418
                [email-masked]

Indoor parking is available on Broadway (between E 8th St. and Waverly)
and on E 8th St. (between 5th Ave. and University Place).  Both
locations
are within easy walking distance of NYU.

________________________________________________________________________
__

John M. Halpin
Clinical Asst. Professor
Department of Chemistry
New York University
Room 1018A
100 Washington Square East
New York, New York  10003
(212) 998-8418
[email-masked]