New paper accepted on PLoSOne

Data pubblicazione: Jan 30, 2012 5:37:38 PM

Wow! Finally it was accepted. We were working on some very cool mechanism about the mechanism of hydrolysis of Taurocholate into Conjugate Bile Acid Hydrolase via QMMM methods (AMBER-DFTB with AMBER11/PLUMED). It was a pretty nice set of calculations and me and Alessio Lodola joined the efforts. I learnt a bit of QMMM from him and I introduced him to the magic of PCVs. You really see that textbooks are not always right and that there is still much to learn from how nature built proteins. Catalytic pockets are wonderful and smart in protecting the reactants and creating just the best environment for the reaction to occur! Everything there is great: perfect fit, perfect pH depencence, right hydrophobicity. It was really a pleasure to work on it and the team of colleagues was great! Hope to post the link very soon!