[LA-SiGMA-TESC] 11:00 AM, Technologies for Extreme Scale Computing seminar on Thursday (10/30)

[Wei P Feinstein]

Hi all,


The TESC team is going to have this week's seminar on Thursday (10/30) in 1034 Digital Media Center.


Yun Ding and Ye Fang, graduate students from the department of Physics and Computer Science, will be presenting their collaborated project. The title is "GeauxDock: an ultra-fast molecular docking package for computer-aided drug discovery".


Abstract:

Molecular docking is at the core of structure-based modeling of interaction between proteins and small molecules. One of the challenges is the intensive computation required in order to sample the conformational space where a protein and ligand interact. By implementing on a modern GPU architecture using a novel scoring function, high prediction accuracy was obtained without compromising the computation speed. The talk briefly introduces the development of the docking package GeauxDock, including computation model, implementation on many-core architectures, tuning techniques, algorithm and benchmark.


PIZZA AND DRINK will be provided.

Presentation time: 12:00PM~1:00PM CST
Location: 1034 Digital Media Center


The meeting will be shared through adobe connect at http://connect.lsu.edu/gpu/


Best,
Wei

Wei Feinstein, Ph.D.
Center for Computation and Technology
Computational Biology
Louisiana State University
E-mail: wfeinstein at lsu.edu
Lab: http://brylinski.cct.lsu.edu/
Office: 401 Choppin Hall, 2060 DMC
Tel: 251-599-3814
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