Conformational study of small peptides and its relation to circular dichroism spectroscopy (CROSBI ID 580283)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Brkljača, Zlatko ; Smith, Ana-Sunčana ; Smith, David M.
engleski
Conformational study of small peptides and its relation to circular dichroism spectroscopy
Opioid peptides are known to be associated with many physiological features such as pain mediation, opiate dependence, and euphoria. They are also known to possess affinity for several distinct receptors, implying an ability to assume different shapes for different purposes. Particularly important in this respect is the anti-cancer activity of Opioid Growth Factor (OGF). Improved effects have been seen for its unnatural analogues, which have been proposed to have a structural origin. Using replica exchange molecular dynamics, we have investigated the conformational phase spaces of these peptides. The simulations were performed in explicit trifluoroethanol, as a prototypical low polarity environment. In order to provide a direct link with experiment, circular dichroism spectra of the peptides were calculated using a QM/MM approach in which the peptide was treated quantum mechanically, while the effect of the solvent was included classically.
computational chemistry; opioid peptides; REMD; circular dichroism; QM/MM
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Podaci o prilogu
31-31.
2011.
objavljeno
Podaci o matičnoj publikaciji
The 25th Molecular Modelling Workshop Book of Abstracts
Podaci o skupu
The 25th Molecular Modelling Workshop
predavanje
04.04.2011-06.04.2011
Erlangen, Njemačka