Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps: Conformational data for Ac-l-Ala-l-Ala-NHMe and For-l-Ala-l-Ala-NH2

Add time:09/04/2019    Source:sciencedirect.com

Of the nine legitimate diagonal Conformational minima (αlαl, αdαd, βlβl, γlγl, γdγd, δlδl, δdδd, ϵlϵl and ϵdϵd) only six conformations (αdαd, βlβl, γlγl, γdγd, δdδd, and ϵdϵd) could be located by gradient optimization at the HF/3-21G level of theory. The Conformational and energetic consequences of these findings are discussed in terms of relative stabilities, degree of twist or foldedness and density of Conformational states.

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