Linked Life Data

10588704

Source:http://linkedlifedata.com/resource/pubmed/id/10588704

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
25
pubmed:dateCreated
2000-1-5
pubmed:abstractText
The vibrational energy relaxation of carbon monoxide in the heme pocket of sperm whale myoglobin was studied by using molecular dynamics simulation and normal mode analysis methods. Molecular dynamics trajectories of solvated myoglobin were run at 300 K for both the delta- and epsilon-tautomers of the distal His-64. Vibrational population relaxation times of 335 +/- 115 ps for the delta-tautomer and 640 +/- 185 ps for the epsilon-tautomer were estimated by using the Landau-Teller model. Normal mode analysis was used to identify those protein residues that act as the primary "doorway" modes in the vibrational relaxation of the oscillator. Although the CO relaxation rates in both the epsilon- and delta-tautomers are similar in magnitude, the simulations predict that the vibrational relaxation of the CO is faster in the delta-tautomer with the distal His playing an important role in the energy relaxation mechanism. Time-resolved mid-IR absorbance measurements were performed on photolyzed carbonmonoxy hemoglobin (Hb(13)CO). From these measurements, a T(1) time of 600 +/- 150 ps was determined. The simulation and experimental estimates are compared and discussed.
pubmed:commentsCorrections
http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-10388741, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-1749823, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-3024159, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-3415972, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-3607234, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-7634074, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-7638619, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-7811356, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-7935843, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-8430090, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-8460107, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-8692935, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-8939867, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-9164461, http://linkedlifedata.com/resource/pubmed/commentcorrection/10588704-9164462
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Dec
pubmed:issn
0027-8424
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
96
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
14324-9
pubmed:dateRevised
2009-11-18
pubmed:meshHeading
pubmed:year
1999
pubmed:articleTitle
Vibrational population relaxation of carbon monoxide in the heme pocket of photolyzed carbonmonoxy myoglobin: comparison of time-resolved mid-IR absorbance experiments and molecular dynamics simulations.
pubmed:affiliation
Department of Chemistry, Boston University, Boston, MA 02215, USA.
pubmed:publicationType
Journal Article, Comparative Study