[Colloquium] TTI-C Talk: Jay Bardhan (Argonne National Lab)

[Julia MacGlashan]

***TTI-C Moved!  This talk will be held at our new address.  You can view a
map here: http://maps.uchicago.edu/farsoutheast/***


When:              Wednesday, February 25 @ 11:00am (lunch will be provided
after talk)

Where:            TTI-C Conference Room #526, 6045 S Kenwood Ave, 5th Floor

Who:                Jaydeep Bardhan Talk (Argonne National Lab)

Title:                 Numerical Algorithms in Molecular Science and
Engineering


Without question, the advent of high-speed computers has revolutionized
biology, allowing both the modeling of complex phenomena and the analysis of
high-dimensional, high-resolution experimental data.  In this talk, I will
describe my research in an area that often receives less attention than the
computational results themselves--the numerical algorithms used in
biophysical modeling. Examples from recent work illustrate how the
development of numerical algorithms can offer new insights into underlying
physics and generate important new directions for research by reshaping the
landscape of computational investigation.  First, I have been working to
improve methods for modeling electrostatic interactions within and between
molecules in aqueous solution.  Most recently, I have proved previously
unrecognized equivalences between different approaches to the problem.  In
addition, my recent demonstration of the intimate relationship between
boundary-element simulations and popular Generalized-Born (GB) models may
allow significant improvements in accuracy without sacrificing computational
efficiency.  A second project builds on these methods for electrostatic
analysis, in an effort to develop improved strategies for molecular design.
Our novel PDE-constrained approach to this optimization dramatically reduces
the computational time required to solve problems, opening up new research
opportunities that were previously infeasible.  Taken together, these
efforts demonstrate the important and enabling roles that numerical
algorithms can play in the development of molecular science and engineering.

Contact:          Jinbo Xu, TTI-C		j3xu at tti-c.org
834-2511


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