Linked Life Data

14663649

Source:http://linkedlifedata.com/resource/pubmed/id/14663649

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
2004-1-14
pubmed:abstractText
The role of nuclear quantum mechanical effects in enzyme catalysis has recently attracted significant interest both from theoretical and experimental points of view. From a theoretical point of view, it is undoubtedly a challenge to try to account for the observed tunneling in the protein by microscopic simulations without adjustable parameters. One of the most spectacular examples of nuclear quantum mechanical effects is the reaction of lipoxygenase, which is characterized by a very large kinetic isotope effect and, thus, provides an excellent benchmark for simulation approaches. In the present study, we report a microscopic simulation of the large kinetic isotope effect in soybean lipoxygenase and its temperature dependence. This is, to the best of our knowledge, the first time that a very large nuclear quantum mechanical contribution to the activation free energy of a hydrogen atom transfer reaction and its temperature dependence have been evaluated by microscopic simulation. The simulation reproduces quite well the experimental kinetic information and the corresponding difference between the classical and quantum mechanical activation free energies for the H and D transfer reactions.
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
0949-8257
pubmed:author
pubmed:issnType
Print
pubmed:volume
9
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
96-9
pubmed:dateRevised
2007-11-14
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes.
pubmed:affiliation
Chemistry Department, SGM 418, University of Southern California, 3620 McClintock Avenue, Los Angeles, CA 90089-1062, USA. molsson@usc.edu
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, P.H.S., Research Support, Non-U.S. Gov't