Linked Life Data

17349817

Source:http://linkedlifedata.com/resource/pubmed/id/17349817

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
2
pubmed:dateCreated
2007-4-9
pubmed:abstractText
Theoretical bioinorganic and biomimetic chemistry involves the careful description of the electronic structure: for example, 'valence bond reading' of broken-symmetry density functional theory computations gives insight into the structure and bonding of metal-radical systems with complex electronic structures. Exploring the reactivities of such systems leads to the design of novel compounds with better reactivities. Combined quantum-mechanics/molecular-mechanics (QM/MM), where the QM part is a sophisticated ab initio method, aids in understanding nature's most complicated reaction mechanisms in atomic detail. First principles molecular dynamics simulations (Car-Parrinello simulations) open up exciting new avenues for studying transition metal centers and enable several questions to be addressed that cannot be resolved with either standard quantum chemical or traditional force-field methods.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1367-5931
pubmed:author
pubmed:issnType
Print
pubmed:volume
11
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
134-41
pubmed:dateRevised
2009-8-25
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Theoretical bioinorganic chemistry: the electronic structure makes a difference.
pubmed:affiliation
Lehrstuhl für Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany.
pubmed:publicationType
Journal Article, Review, Research Support, Non-U.S. Gov't