[Colloq] [ICSS-seminar] ICSS Colloquium 27-NOV-02 11:45-1:00 @ 206 Egan (fwd)

[David H. Lorenz]

    Institute for Complex Scientific Software
            Northeastern University

            http://www.icss.neu.edu

The first talk in the ICSS Colloquium Series is

Mary Jo Ondrechen
Professor of Chemistry
Northeastern University

speaking on

"THEMATICS: A Simple Computational Predictor of Protein Function from Structure"

on Wednesday, November 27th, 2002
at 11:45 A.M. - 1:00 P.M. in 206 Egan

PIZZA WILL BE SERVED

Agenda for the meeting:

11:45 Pizza
12:00 ICSS Update: Gene Cooperman
12:05 Invited Talk: Mary Jo Ondrechen
12:40 Discussion: Software components for THEMATICS

Abstract for the talk:

THEMATICS, for Theoretical Microscopic Titration Curves, is a simple
method for the identification and characterization of active sites
in enzymes.  Most of the ionizable residues in a protein obey the
Henderson-Hasselbalch equation, but a small fraction (typically
3-7%) of them have predicted titration curves with anomalous shapes.
[M.J. Ondrechen, J.G. Clifton and D. Ringe, Proc. Nat. Acad. Sci. USA
98, 12473-12478 (2001).]  We show that a cluster of two or more such
anomalous residues in close physical proximity is a reliable predictor of
active site location.  Relationship to catalytic function is discussed.
With the sequencing of the human genome and structural genomics efforts,
the characterization and analysis of proteins and the determination of
their function - Proteomics - is the next step.  Tremendous potential
benefits, including novel approaches to the treatment of disease,
are on the horizon.  The implementation and application of THEMATICS,
and its place in the proteomics revolution, will be discussed.


For more information, visit:
NU Institute for Complex Scientific Software  http://www.icss.neu.edu

-- 
David H. Lorenz, Assistant Professor           (617) 373-2076 FAX 5121
College of Computer and Information Science,        lorenz@ccs.neu.edu
Northeastern University, Boston MA 02115   www.ccs.neu.edu/home/lorenz
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