Prof. Vittorio Limongelli has received the award as most meritorious runner-up for the European Federation Medicinal Chemistry prize for young medicinal chemist in academia 2017.
The ceremony took place on August 30 2017 during the 7th edition of the EFMC International Symposium on Advances in Synthetic and Medicinal Chemistry in Vienna, Austria.
The selection committee has designated Prof. Vittorio Limongelli as a most meritorious runner-up of the 2017 EFMC (the European Federation of Medicinal Chemistry) Prize for a Young Medicinal Chemist in Academia. The EFMC Prize will be conferred on occasion of the 7th edition of the EFMC International Symposium on Advances in Synthetic and Medicinal Chemistry (EFMC-ASMC’17), which will be held in Vienna, Austria - August 27-31, 2017.
The Limongelli Research Group has been granted 15 million of core hours at a HPC center in Europe for the PRACE project "Homo- and heterodimerization mechanism of chemokines receptors
CCR5 and CXCR4 investigated by Coarse-Grained Metadynamics
simulations".
"Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations" of Casasnovas, Limongelli et al. has been accepted for publication on JACS. In this work, we compute from metadynamics calculations the ligand unbinding kinetic constant koff and characterize the rate-limiting step of its unbinding process from the pharmacologically relevant enzyme MAP p38 kinase. We also show how to assess a-posteriori the kinetic calculations and distinguish successful from unsuccessful simulations.
