Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub

The webinar will focus on Xiaoliang's development of the open-source package QMhub, an interface for QM/MM simulations which is designed to work with Q-Chem, and will include a demonstration of how to use IQmol to study enzymatic reactions.

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.