How mono-valent cations bend peptide turns and a first-principles database of 
amino acids and dipeptides

Baldauf, Carsten; Ropo, Matti; Blum, Volker; Scheffler, Matthias

doi:10.1063/1.4897692

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How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides

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Baldauf, Carsten
Theory, Fritz Haber Institute, Max Planck Society;

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Ropo, Matti
Theory, Fritz Haber Institute, Max Planck Society;
Department of Physics, Tampere University of Technology;
COMP, Department of Applied Physics, Aalto University;

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Blum, Volker
Theory, Fritz Haber Institute, Max Planck Society;
Duke University, MEMS Department, Durham, NC 27708, USA;

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Scheffler, Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Baldauf, C., Ropo, M., Blum, V., & Scheffler, M. (2014). How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. In T. E. Simos, Z. Kalogiratou, & T. Monovasilis (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014) (pp. 119-120). Melville, NY: AIP Publishing.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-97F4-8

Abstract

In this contribution we detail our efforts to investigate the structural effects of cations binding to peptides and amino acids. We perform first-principles studies employing long-range dispersion-corrected approximate density-functional theory and compare to gas-phase experiments.