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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 N, Perahia D, de Courcy B, Foret J, Roux C, El-Khoury L, Piquemal JP, Salmon L. Gresh N, et al. Among authors: foret j. J Comput Chem. 2016 Dec 15;37(32):2770-2782. doi: 10.1002/jcc.24503. Epub 2016 Oct 4. J Comput Chem. 2016. PMID: 27699809
183 results