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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 such as:
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- 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
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Attendees are also encouraged to submit questions to the panel in advance of the session.
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