Monday, February 1, 2010, 11:00 am — Seminar Room, Bldg. 725
This presentation will introduce an integrative framework that combines
small-angle X-ray scattering (SAXS) and computer simulations for the
study of structural assemblies of multimeric complexes. I will first
propose the procedure of integrating SAXS data and molecular simulations
and a newly developed computational method – Fast-SAXS – for
high-throughput scattering computing. The integrative approach uses a
Monte Carlo scheme to minimize the differences between theoretical and
experimental SAXS profiles and provides the ability to derive structural
descriptions of multimeric complexes in solution. Then, I will describe
the application of this integrated approach to unravel assembly
mechanisms of a multidomain Hck signaling complex under various
conditions of ligand binding and mutation. Finally, I will outline the
use of this integrated approach for a future exploitation on the
long-standing unsolved problem of multidomain assembly of nuclear
estrogen receptors (ERs) and its application to high-throughput drug
screening for ER-positive and hormone-sensitive breast cancer treatments.
Hosted by: Wuxian Shi
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