Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown
Gresh, Nohad, Perahia, David, de Courcy, Benoit, Foret, Johanna, Roux, Céline, El-Khoury, Lea, Piquemal, Jean-Philip, Salmon, LaurentLanguage:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.24503
Date:
October, 2016
File:
PDF, 1.11 MB
english, 2016