Linked Life Data

16941557

Source:http://linkedlifedata.com/resource/pubmed/id/16941557

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
10
pubmed:dateCreated
2006-10-10
pubmed:abstractText
Motivated by experimental work on the distinction of protein secondary structure motifs by Raman optical activity (ROA) spectroscopy, we demonstrate using density functional theory that axial chirality in structures with different local chirality can be filtered out by ROA spectroscopy. To this purpose, two diastereomers of right-handed helical deca-alanine, the (all-S) and the (R,S,R,S,R,S,R,S,R,S) form, are compared. Furthermore, we suggest to interpret calculated ROA spectra of large molecules in terms of vibrational bands rather than individual peaks. This is due to the non-homogeneous effect of the harmonic approximation as well as of the chosen electronic structure method onto the vibrational frequencies, which in a dense region of many vibrations will strongly determine the shape of the spectrum. In addition, the calculated ROA spectrum of (all-S)-deca-alanine is compared to the experimental spectrum of poly-(L)-alanine in solution.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1439-4235
pubmed:author
pubmed:issnType
Print
pubmed:day
13
pubmed:volume
7
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2189-96
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine.
pubmed:affiliation
Laboratorium für Physikalische Chemie, ETH Zürich Hönggerberg Campus, Wolfgang-Pauli-Str. 10, 8093 Zürich, Switzerland.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't