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

Carsten Baldauf; Matti Ropo; Volker Blum; Matthias Scheffler

doi:10.1063/1.4897692

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

Carsten Baldauf, Matti Ropo, Volker Blum, Matthias Scheffler

Department of Applied Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

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.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
Publisher	American Institute of Physics
Pages	119-120
Number of pages	2
Volume	1618
ISBN (Electronic)	9780735412552
DOIs	https://doi.org/10.1063/1.4897692
Publication status	Published - 6 Oct 2014
MoE publication type	A4 Conference publication
Event	International Conference of Computational Methods in Sciences and Engineering - Athens, Greece Duration: 4 Apr 2014 → 7 Apr 2014

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering
Abbreviated title	ICCMSE
Country/Territory	Greece
City	Athens
Period	04/04/2014 → 07/04/2014

Keywords

benchmarks
conformation database
density-functional theory
Peptide conformation
theoretical vibrational spectroscopy

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10.1063/1.4897692

Cite this

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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",

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doi = "10.1063/1.4897692",

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booktitle = "International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014",

publisher = "American Institute of Physics",

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note = "International Conference of Computational Methods in Sciences and Engineering, ICCMSE ; Conference date: 04-04-2014 Through 07-04-2014",

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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 International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. vol. 1618, American Institute of Physics, pp. 119-120, International Conference of Computational Methods in Sciences and Engineering, Athens, Greece, 04/04/2014. https://doi.org/10.1063/1.4897692

How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. / Baldauf, Carsten; Ropo, Matti; Blum, Volker et al.
International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. Vol. 1618 American Institute of Physics, 2014. p. 119-120.

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

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

AU - Baldauf, Carsten

AU - Ropo, Matti

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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.

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KW - benchmarks

KW - conformation database

KW - density-functional theory

KW - Peptide conformation

KW - theoretical vibrational spectroscopy

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

PB - American Institute of Physics

T2 - International Conference of Computational Methods in Sciences and Engineering

Y2 - 4 April 2014 through 7 April 2014

ER -

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

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Keywords

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