A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres.
نویسنده
چکیده
Ligand Field Molecular Mechanics based on homoleptic model systems delivers accurate, unbiased geometries of complete mononuclear blue copper proteins about four orders of magnitude faster than comparable QM/MM calculations.
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عنوان ژورنال:
- Chemical communications
دوره 24 شماره
صفحات -
تاریخ انتشار 2006