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Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures
Sch Biotechnol, Dept Theoret Chem, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai 200237, Peoples R China.
Örebro University, School of Science and Technology.
E China Univ Sci & Technol, Shanghai Peoples R China.
Sch Biotechnol, Dept Theoret Chem, Royal Inst Technol, Stockholm, Sweden.
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 132, no 10, article id 104505Article in journal (Refereed) Published
Abstract [en]

Metal ions play essential roles in biological processes and have attracted much attention in both experimental and theoretical fields. By using the molecular dynamics simulation technology, we here present a fitting-refining procedure for deriving Lennard-Jones parameters of aqua metal ions toward the ultimate goal of accurately reproducing the experimentally observed hydration free energies and structures. The polarizable SWM4-DP water model {proposed by Lamoureux et al. [J. Chem. Phys. 119, 5185 (2003)] } is used to properly describe the polarization effects of water molecules that interact with the ions. The Lennard-Jones parameters of the metal ions are first obtained by fitting the quantum mechanical potential energies of the hexahydrated complex and are subsequently refined through comparison between the calculated and experimentally measured hydration free energies and structures. In general, the derived Lennard-Jones parameters for the metal ions are found to reproduce hydration free energies accurately and to predict hydration structures that are in good agreement with experimental observations. Dynamical properties are also well reproduced by the derived Lennard-Jones parameters.

Place, publisher, year, edition, pages
Melville, USA: American Institute of Physics (AIP), 2010. Vol. 132, no 10, article id 104505
Keyword [en]
Free energy, Lennard-Jones potential, molecular dynamics method, polarisability, solvation, water
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-12582DOI: 10.1063/1.3352567ISI: 000275589700030PubMedID: 20232969Scopus ID: 2-s2.0-77949643950OAI: oai:DiVA.org:oru-12582DiVA, id: diva2:372370
Available from: 2010-11-25 Created: 2010-11-25 Last updated: 2018-04-19Bibliographically approved

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Tu, Yaoquan

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