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Monday, August 20, 2012
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Colloquium

In Search of a Computational Route for Predicting Order Parameters and Conformational Change

Thomas Woolf
John Hopkins University, School of Medicine

Improvements in the computational prediction of large-scale conformational change require a better ability to determine the major degrees of freedom involved with the transition. This talk will present our recent work on the effective transfer entropy as a candidate approach for the ability to define the leading and lagging degrees of freedom within protein conformational change. The use of this approach will be outlined in the context of dynamic importance sampling and for the analysis of conformational change in the extracellular domain of the epidermal growth factor and in NtrC.

Host: S. Gnanakaran, 5-1923, gnana@lanl.gov