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

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-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 languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
PublisherAmerican Institute of Physics
Pages119-120
Number of pages2
Volume1618
ISBN (Electronic)9780735412552
DOIs
Publication statusPublished - 6 Oct 2014
MoE publication typeA4 Article in a conference publication
EventInternational Conference of Computational Methods in Sciences and Engineering - Athens, Greece
Duration: 4 Apr 20147 Apr 2014

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering
Abbreviated titleICCMSE
CountryGreece
CityAthens
Period04/04/201407/04/2014

Keywords

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

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