Adventures in Understanding Interactions between Molecules
Dr. C. David Sherrill, Georgia Institute of Technology
Abstract: Interactions between molecules govern the structure of liquids, molecular solids, and biomolecules, and they dictate how drugs bind to proteins. However, the fundamentals of how molecules interact are hard to extract from experiments on such complex chemical environments. This talk will describe some of our group’s adventures in using computational models based on quantum mechanics to make surprising discoveries about drug binding, pi stacking between aromatic molecules, solute-solute interactions in solvent, and the lattice energies of molecular solids. The speaker will also relate some anecdotes from his professional journey and offer some career advice for new chemists.
Bio: Dr. C. David Sherrill is a Regents’ Professor in the Schools of Chemistry and Biochemistry and Computational Science and Engineering at Georgia Tech. He obtained his B.S. in Chemistry from MIT, and his Ph.D. in Chemistry from the University of Georgia. Dr. Sherrill serves as Associate Director of the Institute for Data Engineering and Science at Georgia Tech, which coordinates efforts in data science and high-performance computing. He has published over 200 articles on the development and application of theoretical methods and algorithms in computational quantum chemistry. He is the lead principal investigator for the Psi4 open-source quantum chemistry software package (psicode.org). He is a Fellow of the American Association for the Advancement of Science (AAAS), the American Chemical Society, and the American Physical Society, and he has been an Associate Editor of the Journal of Chemical Physics since 2009. In the American Chemical Society, he has served as Chair and Councilor in the Georgia Local Section, as Chair of the Sub-Division of Theoretical Chemistry, and as Chair of the Division of Physical Chemistry.