This work has been carried out with an extremely talented PhD student, Bruno Stegani 🙏

We would be happy to get comments and/or suggestions on this work! 🤠

The key of the technique is the linear dependency between the applied force and the double-logarithm of the residence time of the ligand: we find a parallelism with the Gumbel distribution, which can be due by the fact that rMD is filtering the maximal thermal fluctuations of the system!

Our computational "guinea pig" is the benzamidine-trypsin complex, which was extensively studied for this kind of calculations. We initially set up some parameters using an implicit solvent model (multi-eGO), then applying it to an atomistic force field

I think you put in the list a Brasilian politician instead of me 😬🤣