2021-06-21 Meeting notes

10 mins

Bespokefit/qcsubmit paper outline.

Joshua Horton

• https://docs.google.com/document/d/12Xhc6yF820Er-p_BLqlyT8mDPGvAmEJ3ni8ThHDdmHw/edit?usp=sharing

• JH&DC: Go over the outline for the bespokefit/qcsubmit paper.

• JH: Some outstanding questions to go over before we share the outline for feedback.

  • should we talk about the ability to do whole forcefield fits?

  • General just mention in one or two lines as other wise it will muddy the nice message behind the bespokefits.

• Should we combine the bespokefit and QCSubmit paper?

  • If we want more papers we should split them but this takes a lot of time. General- make one application note paper that introduces both peaces of software as a reference for future work. Manly concentrating on the features of bespokefit.

• Should we show off the ability to fit to ani scans?

  • General- this is not new but everyone wants to do it so defiantly worth mentioning and showing that we can. Due to problems with convergence try and find a molecule which works (or some settings) and show the fits and scans?

• Should we introduce the different torsion fitting methods we used in the study (with(out) restrains, including the RMSD in the objective function). General- as there is not a big difference in performance we don’t need to go into a lot of detail but it is worth introducing maybe in the SI so we can reference it later.

• Can someone run the FE calculations on the TYK2 system if we make the forcefield.

  • Simon will run the calculations if I make the bespoke forcefields.

• Next steps is to share the outline for feedback.