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Date: Tue, 17 Oct 2006 16:11:55 -0600 (MDT)
From: Justin Moore
Subject: math colloquium
Colloquium
Department of Mathematics
Molecular Design Using Chemical Fragments
Shawn Martin
Sandia National Laboratories
Albuquerque, NM
Abstract
I will describe a mathematical framework developed for the design of
molecular structures with desired properties. This method uses fragments
of molecular graphs to predict chemical properties. Linear Diophantine
equations with inequality constraints are then used to re-organize the
fragments into novel molecular structures. The method has been previously
applied to problems in drug and materials design, including LFA-1/ICAM-1
inhibitory peptides, linear homopolymers, and hydrofluoroether foam
blowing agents. I will provide a complete description of the method,
including a new approach to overcome previous limitations due to
combinatorial complexity. The new approach uses the Fincke-Pohst algorithm
for lattice enumeration, implemented using the PARI/GP computer algebra
library.
Thursday, October 19
12:40 pm
Room: MG 108
Refreshments: 1:40 pm in MG226.
All interested persons are welcome.
The talk will be accessible to upper division students.