Ab initio MO Theory - An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of omega-Amino Acids

作者：Baldauf Carsten; Hofmann Hans Joerg^*

来源：Helvetica Chimica Acta, 2012, 95(12): 2348-2383.

DOI：10.1002/hlca.201200436

• Ab initio calculations
• Foldamers
• Peptides
• Helices

The enormous developments of computer technologies allow the broad employment of ab initio MO theory in foldamer research. In this review, we demonstrate the efficiency and reliability of ab initio MO methods for the description of the helix formation in oligomers of ?-amino acids on the basis of representative examples. Thus, ab initio MO theory successfully accompanies foldamer research by confirmation and interpretation of experimental results and stimulation of future experiments. The high predictive power of the methods opens the way to novel structure classes with special properties. Nowadays, ab initio MO theory has become an inherent part in the arsenal of methods applied in foldamer research.

• 出版日期2012-12