Thomas Weymuth

β-turns belong to the most important secondary structure elements in proteins. On the basis of density functional calculations, vibrational Raman optical activity signatures of different types of β-turns were established and compared as well as related to other signatures proposed in the literature earlier. Our findings indicated that there are much more characteristic ROA signals of β-turns than have been hitherto suggested. These suggested signatures were, however, found to be valid for the most important type of β-turns. Moreover, we compared the influence of different amino acid side chains on these signatures and investigated the discrimination of β-turns from other secondary structure elements, namely alpha- and 3₁₀-helices.