Dr. Rocchia was awarded the 2018 Emerging Technologies in Computational Chemistry prize at the 256th ACS national meeting 256th ACS national meeting in Boston.
In his presentation, Dr. Rocchia showed the tools developed for
the automated analysis of pocket evolution along MD trajectories, the
NanoShaper tool for buiding and analysing molecular surfaces and how these tools can contribute to another approach, which accelerates the
protein-ligand binding process.
We are very excited about this, which is an acknowledgment of the work done by all the collaborators involved in the different projects.
G. La Sala, S. Decherchi, M. De Vivo, and W. Rocchia. Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis ACS Central Science 2017 3 (9), 949-960
S. Decherchi, W. Rocchia. A general and robust ray casting based algorithm for triangulating surfaces at the nanoscale. PLoS ONE 8(4), e59744, 2013.
A. Spitaleri, S. Decherchi, A. Cavalli, and W. Rocchia. Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach Journal of Chemical Theory and Computation 2018 14 (3), 1727-1736.