Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

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Charles David Sherrill of the New York University is receiving an award from the Theory, Models and Computational Methods program of the Chemistry Division to carry out research, development, and application of theoretical models for potential energy landscapes of challenging chemical systems. The computational machinery is developed and used to study pi-pi interactions in several large molecular aggregates. These interactions are critical in biomolecular structure, drug docking, and supramolecular chemistry. The focus of the endeavor is on innovations of the software implementation of symmetry-adapted perturbation theory (SAPT) and exchange-dipole moment (XDM) variants of DFT. New approaches in this project provide the chemical, molecular biology, and soft materials communities with very efficient software implementations of sophisticated algorithms. These innovations are fundamental to test newly synthesized complexes in experimental groups at Georgia Tech.Understanding the fundamentals of pi-pi interactions and how they can be tuned by substituents is directly relevant to researchers studying molecular recognition and supramolecular chemistry. Theoretical methods and the majority of the code developed through this work is to be released in the freely available, open-source PSI package. New chemical and theoretical understanding developed through this project is incorporated into Sherrill's Web notes on quantum chemistry and into workshops taught by him with the goal to train the next generation of students who know not just how to use code, but also know how to develop new models, simulation and the underlying software. This project contributes to the continued training of graduate and undergraduate students in quantum chemistry methods development.