Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks

Following a previous study by de Courcy et al. ((2009) Interdiscip. Sci. Comput. Life Sci. 1, 55-60), we demonstrate in this contribution, using quantum chemistry, that metal cations exhibit a specific topological signature in the electron localization of their density interacting with ligands accor...

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Veröffentlicht in:	Journal of chemical theory and computation 2010-03, Vol.6 (4), p.1048-1063
Hauptverfasser:	de Courcy, B, Pedersen, L G, Parisel, O, Gresh, N, Silvi, B, Pilmé, J, Piquemal, J-P
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Organic chemistry
Online-Zugang:	Volltext
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