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Published in Zenodo (CERN European Organization for Nuclear Research) • Mar 4, 2020
NobleIDNI9P63W99R92S00
Authors:
Stefano Raniolo
,
Vittorio Limongelli

Abstract

The accurate study of the binding mechanism of a ligand to its molecular target is fundamental to discover new possible drug targets. In order to do that, we can employ free-energy calculations due to their accuracy, although the lack in user-friendliness generally hampers their broad application. I...

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