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Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field
The hydration free energy, structure, and dynamics of the zinc divalent cation are studied using a polarizable force field in molecular dynamics simulations. Parameters for the Zn(2+) are derived from gas-phase ab initio calculation of Zn(2+)-water dimer. The Thole-based dipole polarization is adjus...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2992432/ https://ncbi.nlm.nih.gov/pubmed/21116445 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100091j |
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