Linked Life Data

19663490

Source:http://linkedlifedata.com/resource/pubmed/id/19663490

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
43
pubmed:dateCreated
2009-10-23
pubmed:abstractText
A new charge-on-spring (COS) model for water is introduced (COS/D). It includes a sublinear dependence of the induced dipole on the electric field for large field strength to include the effect of hyperpolarizability by damping the polarizability. Only two new parameters were introduced to define the damping of the polarizability. In the parametrization procedure, these two damping parameters, the two Lennard-Jones parameters, the charge on the oxygen, and the distance between the virtual site and the oxygen atom were varied to reproduce the density, the heat of vaporization, the dielectric permittivity, and the position of the first peak in the radial distribution function of liquid water at room temperature and pressure. In this way, a model was obtained that correctly describes a variety of thermodynamic, dynamic, and dielectric properties of water while still preserving the simplicity of the COS model, which allows a straightforward introduction of explicit polarization into (bio)molecular force fields.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
11570-9
pubmed:dateRevised
2010-11-18
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Development of a nonlinear classical polarization model for liquid water and aqueous solutions: COS/D.
pubmed:affiliation
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology ETH, 8093 Zürich, Switzerland.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't