Q-Chem Webinar 72

Multiscale free energy simulations of biochemical reactions using QMHub

Presented by Xiaoliang Pan on 2024-04-25

Xiaoliang Pan graduated with a B.Sc. degree in chemistry from Jilin University in 2006, and received his Ph.D. degree in physical chemistry from Jilin University in 2012. He then moved to the U.S. and did postdoctoral research at the University of Arizona. He currently works as a postdoctoral researcher at the University of Oklahoma focusing on multiscale free energy simulations of enzyme reactions, as well as a consultant for Q-Chem working on extending the QM/MM functionalities in Q-Chem and IQmol.

Abstract

Quantum-mechanical/molecular-mechanical (QM/MM) free energy simulations have been shown to be a valuable tool to accurately model chemical processes in bimolecular systems. However, the high computational cost of ab initio QM/MM free energy simulations limits the routine application of the method. This webinar presents a software package QMHub, which is designed to perform ab initio QM/MM simulations for bimolecular systems under periodic boundary conditions. By combining with enhanced sampling, free energy perturbation, and multiple time stepping methods, as well machine learning techniques, QMHub achieved high efficiency and accuracy in modeling several bimolecular systems. At the end of the webinar, a demonstration of using IQmol to build an AMBER system for an enzyme reaction will be presented.

The IQmol repository can be found here: https://github.com/nutjunkie/IQmol3/