Linked Life Data

20657900

Source:http://linkedlifedata.com/resource/pubmed/id/20657900

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
36
pubmed:dateCreated
2010-9-3
pubmed:abstractText
To shed light on the hydration mechanisms of Cu(2+), we carried out simulations in both gas and aqueous phases by using the ab initio molecular dynamics technique equipped with the method of constraint. The simulations provide relatively complete free-energy information, from which the coexisting coordination pictures are clearly revealed. In both phases, the 5-fold complex is the most thermodynamically favorable state whereas the classically-accepted 6-fold occurs as a very weak stable state. In the gas phase, the 4-fold complex is a more reachable state than the 6-fold, but it cannot hold stably in the aqueous phase. The extracted thermodynamic values illustrate that in the gas phase the entropy term dominates the evolution processes to the 5-fold whereas in the aqueous case the energy term is dominant.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
12
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
10801-4
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Hydration mechanisms of Cu(2+): tetra-, penta- or hexa-coordinated?
pubmed:affiliation
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210093, PR China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't