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Computer simulation...
Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures
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- Li, Xin (författare)
- KTH,Teoretisk kemi,Sch Biotechnol, Dept Theoret Chem, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai, People's R China
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- Tu, Yaoquan (författare)
- Örebro universitet,Akademin för naturvetenskap och teknik
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- Tian, He (författare)
- E China Univ Sci & Technol, Shanghai, People's R China
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi,Sch Biotechnol, Dept Theoret Chem, Royal Inst Technol, Stockholm, Sweden
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(creator_code:org_t)
- Melville, USA : AIP Publishing, 2010
- 2010
- Engelska.
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Ingår i: Journal of Chemical Physics. - Melville, USA : AIP Publishing. - 0021-9606 .- 1089-7690. ; 132:10, s. 104505-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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 [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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- free energy
- Lennard-Jones potential
- molecular dynamics method
- polarisability
- solvation
- water
- Atomic and molecular physics
- Atom- och molekylfysik
- Chemical physics
- Kemisk fysik
- Chemistry
- Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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