BioinformaticsbioRxivPreprint
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for Antabuse in cancer therapy
Simone Scrima, Matteo Tiberti, Ulf Ryde…·Elena Papaleo
The paper compares force fields to model NPL4's zinc-bound states and its interaction with copper and Antabuse metabolites using MD simulations and QM calculations.
DOI 10.1101/2023.01.20.524865