10/03/19 - 9:45 AM to 11:00 AM
Student Seminar Series: Professor David Sherrill
Student Seminar Series
Quantifying and Visualizing Intermolecular Forces: From Model Systems to Drug Design
Intermolecular forces govern the properties of liquids, crystal packing forces, protein structure, and drug-protein binding. However, they are still not well understood at a fundamental level. Our group has been developing tools based on quantum mechanics to understand the fundamental nature of non-bonded interactions, especially in organic systems. We have developed very efficient computer software to analyze intermolecular interactions in terms of their fundamental physical components such as electrostatic interactions, and recently we have extended our approach to partition these interactions into interacting pairs of atoms or functional groups. We have applied our new methods to understand cation-pi interactions, base stacking in DNA, drug-protein binding, and pi-pi interactions in solution.
Research in Professor David Sherrill's group focuses on the development of ab initio electronic structure theory and its application to problems of broad chemical interest, including the influence of non-covalent interactions in drug binding, biomolecular structure, organic crystals, and organocatalytic transition states. Researchers seek to apply the most accurate quantum models possible for a given problem, and we specialize in performing systematic studies to thoroughly evaluate the quality of new quantum chemical methods. They are developing improved algorithms for quantum chemistry based on density fitting and other rank-reduction techniques. Researchers have developed highly efficient software to perform symmetry-adapted perturbation theory (SAPT) computations of intermolecular interactions, and we have used this software to analyze the nature of non-covalent pi-interactions in terms of electrostatics, London dispersion forces, induction/polarization, and short range exchange-repulsion. This work is part of a larger project to provide next-generation open-source quantum chemistry software to the computational chemistry community via our Psi4 program.
Professor C. David Sherrill holds a joint appointment in the Schools of Chemistry and Biochemistry and Computational Science and Engineering at Georgia Tech. He obtained his Bachelor of Science degree in chemistry from the Massachusetts Institute of Technology in 1992, and his doctorate in chemistry from the University of Georgia in 1996. Sherrill serves as associate director of the Institute for Data Engineering and Science at Georgia Tech, which coordinates efforts in data science, algorithms, and high-performance computing. He has published more than 180 articles on the development and application of theoretical methods and algorithms in computational quantum chemistry. He is a Fellow of the American Association for the Advancement of Science (AAAS), the American Chemical Society (ACS), and the American Physical Society. He has been associate editor of the Journal of Chemical Physics since 2009. Professor Sherrill has received a Camille and Henry Dreyfus New Faculty Award, the International Journal of Quantum Chemistry Young Investigator Award, a National Science Foundation CAREER Award, and Georgia Tech’s W. Howard Ector Outstanding Teacher Award. In 2017, he was named the Outreach Volunteer of the Year by the Georgia Section of the ACS for his many years of working with K-12 teachers during National Chemistry Week. He has represented the Georgia Section of the ACS since 2008 as a Councilor, and he was chair of the Georgia Section in 2005-06. He served as chair of the Theoretical Chemistry Subdivision of ACS in 2011, and is currently the vice-chair of the ACS Division of Physical Chemistry.