标题：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
摘要：Point mutation is an important bio-chemical process related to many genetically transmitted diseases. The presentwork focuses on Ala!Phe mutation through analysis of the geometric and energetic consequences of such structuralchanges. Employing Density Functional Theory (DFT), Pro-Ala-Pro (PAP) and Pro-Phe-Pro (PFP) tri-peptide modelswere 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 maybe used to build bio-friendly nanostructural arms has been analysed.
关键词：Point Mutation ; Pro-Ala-Pro ; Pro-Phe-Pro ; Molecular Conformations ; Strength of the peptide bonds ; Amidicity
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