Toward a DFT-based molecular dynamics description of Co(ii) binding in sulfur-rich peptides†
Abstract
In this paper, we investigated the reliability of a Car–Parrinello molecular dynamics (CPMD) approach to characterize the binding of Co(II) metal
* Corresponding authors
a
Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, CNRS UMR-8587, Université d’Evry-Val-d’Essonne, Boulevard F. Mitterrand, Evry Cedex, France
E-mail:
gaigeot@ccr.jussieu.fr
In this paper, we investigated the reliability of a Car–Parrinello molecular dynamics (CPMD) approach to characterize the binding of Co(II) metal
R. Spezia, G. Tournois, J. Tortajada, T. Cartailler and M. Gaigeot, Phys. Chem. Chem. Phys., 2006, 8, 2040 DOI: 10.1039/B517688C
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