ITLApplied  Computational Mathematics Division
ACMD Seminar Series
Attractive Image NIST

A New Global Optimization Strategy for the Molecular Replacement Problem from X-ray Crystallography

Diane Jamrog
Lincoln Laboratory, Massachusetts Institute of Technology

Tuesday, May 27, 2003 15:00-16:00,
Room 145, NIST North (820)
Tuesday, May 27, 2003 13:00-14:00,
Room 4511

Abstract: Knowledge of protein structures is extremely useful for medical research, including rational drug design. A primary technique for determining the three-dimensional structure of a protein molecule is X-ray crystallography, in which the molecular replacement (MR) problem often arises as a critical step. I will present a new global optimization strategy to solve the MR problem, a global optimization problem to position a model protein so that it produces calculated intensities closest to that observed from an X-ray crystallography experiment. The new strategy, which consists of a coarse six-dimensional search of a surrogate function and multi-start local optimization, has been implemented in a MR program called SOMoRe. I will also review the performance of SOMoRe on a set of test problems, including three problems that could not be directly solved by traditional MR programs. In general, improved MR methods are needed because traditional methods, though often successful, have difficulty solving certain classes of MR problems.

Speaker Bio: Diane Jamrog was born and raised in Western Massachusetts. She attended Smith College in Northampton, MA and received a B.A. in Mathematics in 1993. In 1996, she began attending graduate school at Rice University and received a Master's degree in Computational and Applied Mathematics in 2001. She was a fellow of the W.M. Keck Center for Computational Biology from 1998-2002. Working under the advisement of Yin Zhang and Richard Tapia from the department of Computational and Applied mathematics, as well as, George N. Phillips, Jr. from the department of biochemistry, she completed her interdisciplinary PhD research in May 2002. She held a short postdoc at Rice University to complete work on software that was developed during her PhD research. Currently, she is a technical staff member at MIT Lincoln Laboratory in the Advanced Systems Concept group.

Contact: A. J. Kearsley

Note: Visitors from outside NIST must contact Robin Bickel; (301) 975-3668; at least 24 hours in advance.

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