engleski

Conformational study of small peptides and relation to spectroscopy

Structural preferences of small peptides are investigated using replica exchange molecular dynamics. 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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