Dear Group,
Just a reminder that Ivan Ufimtsev from the Martinez group at Stanford will
be presenting a special seminar in the Division Room tomorrow at 1pm.
Thanks,
Anna
Anna B. Shin
Laboratory Administrator | Aspuru-Guzik Research Group
Department of Chemistry and Chemical Biology | Harvard University
12 Oxford Street | Cambridge, MA 02138
617.496.9964 office | 617.694.9879 cell | 617.496.9411 fax
http://aspuru.chem.harvard.edu/
*Special Seminar*
Tuesday, 19 October
1:00pm in the Division Room
*Ivan Ufimtsev*
Martinez Research Group
Department of Chemistry
Stanford University
*Protein solvation and binding from first principles on graphical processing
units (GPUs)*
Quantum chemical treatment of large biological systems provides detailed
information about electronic distribution in the molecules and thus allows
one to study the molecules' physical and chemical properties on a
fundamentally new level. On the other hand, large computational complexity
of first principles electronic structure methods is the major problem
stymieing their wide application. Fortunately, graphical processing units
(GPUs) are rapidly emerging as a powerful alternative to traditional
processors. Quantum chemistry algorithms, specifically tailored to the GPU
computing architecture, demonstrate larger than two order of magnitude
performance increase in comparison with popular codes running on central
processors. Using TeraChem, a GPU-powered general purpose quantum chemistry
package I have recently developed, we analyze polarization and charge
transfer effects at the surface-solvent interface of large biological
molecules and show that these interactions can constitute more than 50% of
the total solvation energy. I will also demonstrate that the knowledge of
electronic distribution in a protein can be used to find the protein's
binding sites.