QM/MM Best Practice Workshop: Panel Session
Channel: BioExcel CoE
Date: 2021-01-31

The BioExcel virtual workshop on Best Practices in QM/MM Simulation of Biomolecular Systems culminated in this final panel session, which took place January 29th 2021. All the invited speakers of the workshop joined to discuss important challenges and corresponding best practices regarding the use of QM/MM approaches for biomolecular modelling and simulation. The panel consisted of:


Maria Khrenova
Ulf Ryde
Maria João Ramos
Adrian Mulholland
Janez Mavri
Carme Rovira
Gerrit Groenhof (co-organiser & chair)



The panel reflected on and shared views on recurring themes that emerged across their individual contributions to the workshop regarding best practice, such as:

o When and how to use QM/MM
o Structure / model preparation and validation
o QM/MM modelling/simulation protocol and validation, including choice of Hamiltonian, QM theory level, QM region size and choice of QM atoms, QM-MM boundary treatment, the role of sampling
o Choice of software and use of high-performance computing
o Validation, analysis and interpretation of simulation results


See also https://bioexcel.eu/qmmm-best-practice-workshop-panel-session