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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-97F4-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-4698-4
Genre: Conference Paper

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 Creators:
Baldauf, Carsten1, Author           
Ropo, Matti1, 2, 3, Author           
Blum, Volker1, 4, Author           
Scheffler, Matthias1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Department of Physics, Tampere University of Technology, FI-33101 Tampere, Finland, ou_persistent22              
3COMP, Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland, ou_persistent22              
4Duke University, MEMS Department, Durham, NC 27708, USA, ou_persistent22              

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Free keywords: Peptides Acids Databases Density functional theory
 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.

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Language(s): eng - English
 Dates: 2014
 Publication Status: Issued
 Pages: 2
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4897692
 Degree: -

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Title: International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014)
Place of Event: Athens, Greece
Start-/End Date: 2014-04-04 - 2014-04-07
Invited: Yes

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Title: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2014: (ICCMSE 2014)
  Other :
Source Genre: Proceedings
 Creator(s):
Simos, T. E., Editor
Kalogiratou, Z., Editor
Monovasilis, T., Editor
Affiliations:
-
Publ. Info: Melville, NY : AIP Publishing
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 119 - 120 Identifier: ISBN: 978-0-7354-1255-2

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Title: AIP Conference Proceedings
  Abbreviation : AIP Conf. Proc.
Source Genre: Series
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 1618 Sequence Number: - Start / End Page: - Identifier: ISSN: 0094-243X
CoNE: https://pure.mpg.de/cone/journals/resource/954928528968