Linked Life Data

17474727

Source:http://linkedlifedata.com/resource/pubmed/id/17474727

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
26
pubmed:dateCreated
2007-6-28
pubmed:abstractText
The recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we report here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicate that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, and the results for water clusters suggest potential future improvements of the SCCDFTB method.
pubmed:grant
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
5
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5685-91
pubmed:dateRevised
2010-12-3
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.
pubmed:affiliation
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. hao.hu@duke.edu
pubmed:publicationType
Journal Article, Research Support, N.I.H., Extramural