A Prelude to Design Biofriendly Nanostructural Arms using Biological Hinges as Models First Principle Conformational Analysis on the Ala → Phe Point Mutation in Proline Environment

Point mutation is an important bio-chemical process related to many genetically transmitted diseases. The present work focuses on Ala→ Phe mutation through analysis of the geometric and energetic consequences of such structural changes. Employing Density Functional Theory (DFT), Pro-Ala-Pro (PAP) and Pro-Phe-Pro (PFP) tri-peptide models were geometry optimised at the B3LYP/6-31G(d) level of theory. Such peptide triads Pro-Xxx-Pro (or PXP for short) appear to be important flexible hinge modules in immunoglobulines. The possibility to explore if such subunits may be used to build bio-friendly nanostructural arms has been analysed.