Linked Life Data

21280685

Source:http://linkedlifedata.com/resource/pubmed/id/21280685

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2011-2-1
pubmed:abstractText
In a preceding paper [J. Chem. Phys. 131, 154103 (2009)], we introduced a new, hybrid explicit/implicit method to treat electrostatic interactions in computer simulations, and tested its performance for liquid water. In this paper, we report further tests of this method, termed the image-charge solvation model (ICSM), in simulations of ions solvated in water. We find that our model can faithfully reproduce known solvation properties of sodium and chloride ions. The charging free energy of a single sodium ion is in excellent agreement with the estimates by other electrostatics methods, while offering much lower finite-size errors. Similarly, the potentials of mean force computed for Na-Cl, Na-Na, and Cl-Cl pairs closely reproduce those reported previously. Collectively, our results demonstrate the superior accuracy of the proposed ICSM method for simulations of mixed media.
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
134
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
044105
pubmed:meshHeading
pubmed:year
2011
pubmed:articleTitle
Ionic solvation studied by image-charge reaction field method.
pubmed:affiliation
Department of Physics and Optical Science, University of North Carolina at Charlotte, Charlotte, North Carolina 28223, USA.
pubmed:publicationType
Journal Article, Research Support, N.I.H., Extramural