Linked Life Data

9390311

Source:http://linkedlifedata.com/resource/pubmed/id/9390311

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:dateCreated
1998-1-15
pubmed:abstractText
Redox properties of yeast cytochrome c are estimated using molecular dynamics combined with a simple linear response approximation, as well as a hybrid continuum-molecular dynamics (COMD) approach. In both approaches, the free energy associated with an electrostatic perturbation (a redox electron) is separated into its relaxation and static (non-relaxation) components. The static component is calculated from the molecular dynamics simulation. The relaxation component is then calculated with a linear response approximation, either from the molecular dynamics, or from a separate continuum calculation. This latter hybrid approach exploits the relative robustness of continuum models for dealing with large perturbations, while avoiding some of their limitations. It is quite general, and could be applied for example to pKa calculations.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:issn
1793-5091
pubmed:author
pubmed:issnType
Print
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
421-31
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
1997
pubmed:articleTitle
Redox properties of cytochrome c: novel linear response and hybrid continuum-microscopic methodologies.
pubmed:affiliation
Institut de Génétique et Biologie Moléculaire et Cellulaire (C.N.R.S.), Illkirch, France.
pubmed:publicationType
Journal Article