Chiral effects on helicity studied via the energy landscape of short (d, l)-alanine peptides
作者： Sridhar Neelamraju , Mark T. Oakley , Roy L. Johnston
DOI: 10.1063/1.4933428
关键词: Computational chemistry 、 Protein structure 、 Stereoisomerism 、 Chemistry 、 Chirality (chemistry) 、 Metric (mathematics) 、 Homochirality 、 Energy landscape 、 Helicity 、 Statistical physics 、 Maxima and minima
摘要: The homochirality of natural amino acids facilitates the formation regular secondary structures such as α-helices and β-sheets. Here, we study relationship between chirality backbone structure for example hexa-alanine. most stable stereoisomers are identified through global optimisation. Further, energy landscape, a database connected low-energy local minima transition points, is constructed various neutral zwitterionic Three order parameters partial helicity applied metric disconnectivity graphs presented with metric. We also apply Zimm-Bragg model to derive average helicities Ace-(L-Ala)6-NHMe, Ace-(D-Ala-L-Ala)3-NHMe, Ace-(L-Ala)3-(D-Ala)3-NHMe from compare previous studies.
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