ChemShell (https://chemshell.org/) is an open source, Python-based multiscale computational chemistry environment with a focus on hybrid quantum mechanics/molecular mechanics (QM/MM) simulations. It enables elucidation of reaction mechanisms, electronic structure and properties of intermediates, spectroscopic simulation, excited state electronic structure calculations among many others. ChemShell is widely used to study enzyme reaction mechanisms and biocatalysis, and supports workflows with standard CHARMM and AMBER forcefields.
This workshop will introduce the background principles of the program and hands-on tutorials for biomolecular simulations, starting from setting up simple systems to running production calculations. It will also include discussion sessions on usability challenges and future priorities. The workshop is targeted at researchers who are interested in applying hybrid QM/MM calculations to understand their scientific problem, and existing users of ChemShell who would like to learn more about its biomolecular simulation features.
Venue
Keckwick Lane
Daresbury
WA4 4AD, UK
Registration
Fee £20
Deadline 14 May 2026
Registration opens soon.
Sponsors
