Linked Life Data

18366205

Source:http://linkedlifedata.com/resource/pubmed/id/18366205

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2008-4-11
pubmed:abstractText
Molecular dynamics simulations of the Hg2+ ion in aqueous solution have been carried out using an effective two-body potential derived from quantum mechanical calculations. A stable heptacoordinated structure of the Hg2+ first hydration shell has been observed and confirmed by extended X-ray absorption fine structure (EXAFS) experimental data. The structural properties of the Hg2+ hydration shells have been investigated using radial and angular distribution functions, while the dynamical behavior has been discussed in terms of reorientational correlation functions, mean residence times of water molecules in the first and second hydration shells, and self-diffusion coefficients. The effect of water-water interactions on the Hg2+ hydration properties has been evaluated using the SPC/E and TIP5P water models.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1520-6106
pubmed:author
pubmed:issnType
Print
pubmed:day
17
pubmed:volume
112
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4694-702
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study.
pubmed:affiliation
CASPUR, Consortium for Supercomputing Applications, Via dei Tizii 6b, 00185 Rome, Italy.
pubmed:publicationType
Journal Article