An ab initio exploratory study on selected conformational features of MeCO-l-Ala-l-Ala-l-Ala-NH-Me as a XxxYyyZzz tripeptide motif within a protein structure

A conformational study of the tripeptide model MeCO-l-Ala-l-Ala-l-Ala-NH-Me was carried out using ab initio molecular orbital computations in order to investigate the preferred conformations. At any particular instant, two alanine residues were fixed at the [βL] conformation and the third was varied for the nine possible minima present on the Ramachandran map. Subsequently, all minima were optimized. The conformational and energetic …