[Aspuru-Guzik group list] Fwd: Ivan Ufimtsev seminar

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.