Communication
Is an Electronic Shield at the Molecular Origin of Lead Poisoning? A Computational Modeling Experiment†
Christophe Gourlaouen Dr.-Ing.,
Olivier Parisel Dr.,
Christophe Gourlaouen Dr.-Ing.
Laboratoire de Chimie Théorique – UMR 7616 CNRS/UPMC, Université Pierre et Marie Curie – Paris 6, Case Courrier 137-4, place Jussieu, 75252 Paris CEDEX 05, France, Fax: (+33) 1-4427-4117 http://www.lct.jussieu.fr
Search for more papers by this authorOlivier Parisel Dr.
Laboratoire de Chimie Théorique – UMR 7616 CNRS/UPMC, Université Pierre et Marie Curie – Paris 6, Case Courrier 137-4, place Jussieu, 75252 Paris CEDEX 05, France, Fax: (+33) 1-4427-4117 http://www.lct.jussieu.fr
Search for more papers by this authorChristophe Gourlaouen Dr.-Ing.,
Olivier Parisel Dr.,
Christophe Gourlaouen Dr.-Ing.
Laboratoire de Chimie Théorique – UMR 7616 CNRS/UPMC, Université Pierre et Marie Curie – Paris 6, Case Courrier 137-4, place Jussieu, 75252 Paris CEDEX 05, France, Fax: (+33) 1-4427-4117 http://www.lct.jussieu.fr
Search for more papers by this authorOlivier Parisel Dr.
Laboratoire de Chimie Théorique – UMR 7616 CNRS/UPMC, Université Pierre et Marie Curie – Paris 6, Case Courrier 137-4, place Jussieu, 75252 Paris CEDEX 05, France, Fax: (+33) 1-4427-4117 http://www.lct.jussieu.fr
Search for more papers by this author†
This research was supported by the French IDRIS (Orsay) and CINES (Montpellier) national supercomputing centers. The authors are indebted to Dr. H. Gérard (LCT, Paris VI) and Dr. J. Maddaluno (IRCOF, Rouen) for stimulating discussions.
Graphical Abstract
Chop and change: Upon substitution of native Zn2+ by exogenous Pb2+ ions in a model of δ-aminolevulinic acid dehydratase, a dramatic change occurs in the topology of the electron localization function at the active site of the protein. This effect is expected to disrupt the natural function of the metalated domain.
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