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Intramolecular chelation of Zn2+ by α- and β-mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability by Gilles Tiraboschi; Marie-Claude Fournié-Zaluski; Bernard-Pierre Roques; Nohad Gresh is a Chemistry article available to read on EtoBox.
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## Abstract α‐ and β‐mercaptocarboxamides constitute the Zn^2+^‐ligating entity of several highly potent metalloenzyme inhibitors. We have studied their interaction energies with Zn^2+^ using the polarizable molecular mechanics procedure SIBFA, and compared them to the corresponding __ab initio__ supermolecule ones. Such validations are necessary to subsequently undertake simulations on complexes of Zn^2+^–metalloenzymes with inhibitors. If the distributed multipoles and polarizabilities are those derived for each ligand in its appropriate Zn^2+^‐binding conformation, a close reproduction of the __ab initio__ binding energies is afforded. However, this representation is not tractable upon increasing the size of the ligands and/or to explore a continuum of binding conformations. This makes it necessary to construct the ligands by resorting to a library of constitutive fragments, namely in this case methanethiolate, formamide, and methane covalently connected together. A close reproduction of the __ab initio__ interaction energies is enabled, but only if the ligand–ligand interactions are computed simultaneously with those occurring with Zn^2+^. This representation accounts for the n
Who reads Intramolecular chelation of Zn2+ by α- and β-mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability?
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- Author
- Gilles Tiraboschi; Marie-Claude Fournié-Zaluski; Bernard-Pierre Roques; Nohad Gresh
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2001
- Language
- EN
- Field
- Chemistry (Physical Sciences)