An assessment of the chiral environment created by adjacent d- and l-alanyl residues on a glycine unit within the tripeptide N-Ac-Ala-Gly-Ala-NHMe: an ab initio exploratory study

Ab initio Molecular Orbital computations were carried out on the tripeptide models, N-Ac-d-Ala-Gly-l-Ala-NHMe and N-Ac-l-Ala-Gly-l-Ala-NHMe at the RHF/3-21G level of theory. The topologies of conformational Potential Energy Surfaces were explored and analyzed. In addition, global and local minima on the Ramachandran Potential Energy Surfaces, E=f(φ1,ψ1) and E=f(φ3,ψ3) were identified and their geometries optimized. The nearest neighboring …