Multiscale Free Energy Simulations of Biochemical Reactions Using QMHub - Webinar 72

Explore multiscale free energy simulations of biochemical reactions using QMHub in this 58-minute webinar. Learn about the QMHub software package designed for ab initio QM/MM simulations of biomolecular systems under periodic boundary conditions. Discover how QMHub combines enhanced sampling, free energy perturbation, multiple time stepping methods, and machine learning techniques to achieve high efficiency and accuracy in modeling biomolecular systems. Follow a demonstration on using IQmol to build an AMBER system for enzyme reactions. Gain insights into QMHub considerations, features, accuracy testing, energy conservation, workflow, and examples. Explore the reference potential method, underlying methodology, and postprocessing analysis. Understand how to access and use QMHub with IQmol, and learn about the AUMA system builder. Benefit from the expertise of presenter Xiaoliang Pan, a postdoctoral researcher specializing in multiscale free energy simulations of enzyme reactions and QM/MM functionalities in Q-Chem and IQmol.