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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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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.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014). ed. / Theodore E. Simos; Zacharoula Kalogiratou; Theodore Monovasilis. Vol. 1618 American Institute of Physics Inc., 2014. p. 119-120 (AIP Conference Proceedings; Vol. 1618).

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

Harvard

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 TE Simos, Z Kalogiratou & T Monovasilis (eds), International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014). vol. 1618, AIP Conference Proceedings, vol. 1618, American Institute of Physics Inc., pp. 119-120, International Conference of Computational Methods in Sciences and Engineering, United Kingdom, 1/01/03. https://doi.org/10.1063/1.4897692

APA

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.), International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014) (Vol. 1618, pp. 119-120). (AIP Conference Proceedings; Vol. 1618). American Institute of Physics Inc.. https://doi.org/10.1063/1.4897692

Vancouver

Baldauf C, Ropo M, Blum V, Scheffler M. How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. In Simos TE, Kalogiratou Z, Monovasilis T, editors, International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014). Vol. 1618. American Institute of Physics Inc. 2014. p. 119-120. (AIP Conference Proceedings). https://doi.org/10.1063/1.4897692

Author

Baldauf, Carsten ; Ropo, Matti ; Blum, Volker ; Scheffler, Matthias. / How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014). editor / Theodore E. Simos ; Zacharoula Kalogiratou ; Theodore Monovasilis. Vol. 1618 American Institute of Physics Inc., 2014. pp. 119-120 (AIP Conference Proceedings).

Bibtex - Download

@inproceedings{a00a789f2e374f32b99a3b6c9911d5ad,
title = "How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides",
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.",
keywords = "benchmarks, conformation database, density-functional theory, Peptide conformation, theoretical vibrational spectroscopy",
author = "Carsten Baldauf and Matti Ropo and Volker Blum and Matthias Scheffler",
year = "2014",
month = "10",
day = "6",
doi = "10.1063/1.4897692",
language = "English",
isbn = "9780735412552",
volume = "1618",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
pages = "119--120",
editor = "Simos, {Theodore E.} and Zacharoula Kalogiratou and Theodore Monovasilis",
booktitle = "International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)",

}

RIS (suitable for import to EndNote) - Download

TY - GEN

T1 - How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides

AU - Baldauf, Carsten

AU - Ropo, Matti

AU - Blum, Volker

AU - Scheffler, Matthias

PY - 2014/10/6

Y1 - 2014/10/6

N2 - 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.

AB - 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.

KW - benchmarks

KW - conformation database

KW - density-functional theory

KW - Peptide conformation

KW - theoretical vibrational spectroscopy

U2 - 10.1063/1.4897692

DO - 10.1063/1.4897692

M3 - Conference contribution

SN - 9780735412552

VL - 1618

T3 - AIP Conference Proceedings

SP - 119

EP - 120

BT - International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)

A2 - Simos, Theodore E.

A2 - Kalogiratou, Zacharoula

A2 - Monovasilis, Theodore

PB - American Institute of Physics Inc.

ER -