On Friday January 29th the workshop culminates in a final panel session in which all the invited speakers join to discuss important challenges and corresponding best practices regarding the use of QM/MM approaches for biomolecular modelling and simulation. The panel will reflect on and share views on recurring themes that emerged across the workshop regarding best practice, such as:
When and how to use QM/MM
Structure / model preparation and validation
QM/MM modelling/simulation protocol and validation
Choice of software and use of high-performance computing
Validation, analysis and interpretation of simulation results
Attendees will be able to ask questions during the session, and you are also encouraged to submit questions to the panel in advance of the session (up until 18:00 CET on Thursday January 28th), some of which may be selected for the panel to respond to.