Q-Chem Webinar 89: M-Chem, A New Package for Biomolecular Modeling

This webinar was presented by Jagna Witek (Q-Chem Inc.) on August 13, 2026. Q-Chem is pleased to present M-Chem: A new module for handling large biomolecular systems. This webinar will be presented by Jagna Witek and will cover many of the new features available in the new M-Chem package, such as: High-performance MPI/OpenMP hybrid implementation for molecular dynamics (MD) simulations Fixed charge (Amber), polarizable (AMOEBA), and ReaxFF force fields Nose-Hoover thermostat and barostats, conjugate gradient self-consistent field and novel extended Lagrangian schemes for solving the many-body forces, periodic boundary conditions, and particle mesh Ewald Modular front-end that stream-lines parameter assignment and system preparation in a more user-friendly and reproducible way for standard force fields and protein-water simulations QM/MM integration with ReaxFF Trajectory file format compatible with existing post-processing tools About the Presenter: Jagna Witek is a staff scientist at Q-Chem Inc. She obtained her PhD in 2018 from ETH Zurich, after which she moved on to a postdoctoral position in Prof. Teresa Head-Gordon's group at UC Berkeley, where she worked on modeling biomolecular systems. In 2023, she officially joined Q-Chem as a staff scientist, where she has been working on developing the new M-Chem package.