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PKU-UChicago Joint Series: Symposium on Theoretical Chemistry

When:: Monday, October 26, 2020 8:00pm - 9:30pm
Speaker:: Giulia Galli, University of Chicago
Zhirong LIU, Peking University
Description:: Quantum Simulations of Heterogeneous Materials on Classical and Near-term Quantum Computers

In this talk Prof Galli will present strategies to predict and design materials for next generation technologies by combining theories based on quantum mechanics, and algorithms and codes running on high performance classical computers, and, in some cases, on near-term quantum computers. She will present examples of calculations addressing two outstanding challenges: designing sustainable materials to efficiently capture solar energy, and inventing materials to build radically novel sensors and computers, to move in earnest into the quantum information age.

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Ensemble-based Thermodynamics of the Fuzzy Binding between Intrinsically Disordered Proteins and Small Molecule Ligands: Principle and Application

The “lock-and-key” model is the basis of molecular recognition concerning biological macromolecules and played an essential role in the long-term success of drug development. However, intrinsically disordered proteins (IDPs), which exist in an ensemble of rapidly changing conformations and exhibit almost unlimited structural heterogeneity, have brought challenge to the conventional paradigm. How is a key able to match locks with different shapes? More scientifically, how to properly access the binding affinity between a small molecule ligand and a conformational ensemble of proteins? In our work, we presented an ensemble-based thermodynamic framework to analyze the fuzzy ligand-IDPs interactions. It is shown that the apparent affinity acts in a way similar to the Jarzynski’s equality in nonequilibrium statistics. The oncoprotein c-Myc is adopted as an example to demonstrate the related properties, e.g., the distribution of conformation-ligand interaction free energy, the entropic contribution from the ensemble, the conformation shift under ligand binding, and how to control the error under a limited number of sampled conformations. In addition, we proposed a reinforcement learning algorithm for virtual screening upon IDPs, which greatly reduces the docking number while achieving both high screening accuracy and low performance loss.

Series Description: The Symposium on Theoretical Chemistry will explore the concepts and underlining principles of chemistry through discourse between faculty from the Chicago Center for Theoretical Chemistry at the University of Chicago and Peking University. The series will create an open dialogue about computational theories and methods, and their applications. The symposium will advance conversations in the field of modern theoretical chemistry and include discussions on biophysics, quantum dynamics, electronic structure theory and non-equilibrium statistical mechanics, among others.

Speakers from this joint lecture series are co-chaired by faculty members from Peking University and the University of Chicago. The lectures will be held every Tuesday morning Beijing time and every Monday evening Chicago time.
Notes:: Register here