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Conformational Analysis of Ac-NPGQ-NH2 and Ac-VPaH-NH2 by Vibrational Circular Dichroism Spectroscopy Combined with Molecular Dynamics and Quantum Chemical Calculations

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Abstract:

Conformational properties of two potentially β-turn forming peptides were determined using a strategy which combines MD simulations, IR and VCD spectroscopy and quantum chemical calculations. This strategy could be a useful alternative for solution conformational analysis of short flexible peptides and could help to identify VCD features which are as yet unknown.





Keywords: Peptides; conformational analysis; density functional theory; molecular dynamics; vibrational circular dichroism; β-turn

Document Type: Research Article

DOI: https://doi.org/10.2174/092986607780363907

Affiliations: Department of Biomedical Sciences, Creighton University Medical Center, 2500 California Plaza,Omaha NE 68131, USA.

Publication date: 2007-04-01

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  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
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