I had a great time presenting at the Tech me out / Bug battle 101 event of Pint of Science earlier this week!

Thanks for the organisers for having me and thanks everyone who made it to the event and for asking really good questions. Hope to do it again in the future!

#pint25

… an upgraded Amber force field for zinc metalloproteins taken from literature. The correlation is significantly improved, but the average errors are greater when compared to the restraint approach. Check out the full paper for analysis of outliers and extensive QM/MM and MM/MD simulations!

For VIM-2, a metallo-β-lactamase, the first model we evaluated was a distance restraint -based model. While the results are somewhat predictive, there is still room for improvement, which we already saw in the second model evaluated which is…

For KPC-2, a serine-β-lactamase, standard RBFE protocols and an Amber force field lead to excellent correlation with experiment and low mean errors.