omparison of light-induced structural changes in the chromophore pocket of the Photoactive yellow protein between experiment (time-resolved serial femto-second X-ray crystallography, upper panels) and simulation (QM/MM molecular dynamics at the SA-CASSCF(12,11)/cc-pVDZ//Amber03 level of theory)
Dear BioExcel QM/MM Survey Respondent,

You are receiving this email because you indicated that you would like to be informed about QM/MM-related events, training, and support when you filled in our QM/MM survey earlier this year.

We would like to bring to your attention the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems. The workshop will culminate in a live panel discussion between speakers, sharing best practices and aiming to provide guidance to successfully use QM/MM in research. The initial workshop kick-off webinar will take place this Friday on October 30th at 15:00 CET. Further information including how to register and attend the webinar can be found on our website.

The rest of the workshop will run stretched out over the coming few months, and we will announce the full programme of speakers and topics to you with a follow up email.

The BioExcel Team
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