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Following our preceding works (de Courcy et al. J Chem Theo Comput 2008, 4, 1659; de Courcy, et al. Interdiscip Sci Comput Life Sci 2009, 1, 55), we have studied by quantum chemistry a model of the alcohol dehydrogenase Zn‐metalloenzyme (ADH) binding site. Using several interpretative techniques such as the topological analysis of the electron localization function (ELF) and quantum theory of atoms...
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