Quantum‐chemistry based calibration of the alkali metal cation series (Li+Cs+) for large‐scale polarizable molecular mechanics/dynamics simulations. Issue 5 (24th December 2014)

• Record Type: Journal Article
• Authors: Dudev, Todor; Devereux, Mike; Meuwly, Markus; Lim, Carmay; Piquemal, Jean‐Philip; Gresh, Nohad
• Is Part Of: Journal of computational chemistry. Volume 36:Issue 5(2015)
• Page Start: 285
• Page End: 302
• Publication Date: 2014-12-24
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23801
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The alkali metal cations in the series Li⁺Cs⁺ act as major partners in a diversity of biological processes and in bioinorganic chemistry. In this article, we present the results of their calibration in the context of the SIBFA polarizable molecular mechanics/dynamics procedure. It relies on quantum‐chemistry (QC) energy‐decomposition analyses of their monoligated complexes with representative O, N, S, and Se ligands, performed with the aug‐cc‐pVTZ(‐f) basis set at the Hartree–Fock level. Close agreement with QC is obtained for each individual contribution, even though the calibration involves only a limited set of cation‐specific parameters. This agreement is preserved in tests on polyligated complexes with four and six O ligands, water and formamide, indicating the transferability of the procedure. Preliminary extensions to density functional theory calculations are reported.</p> </abstract>