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

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

Details

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)
EditorsTheodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis
PublisherAmerican Institute of Physics Inc.
Pages119-120
Number of pages2
Volume1618
ISBN (Print)9780735412552
DOIs
Publication statusPublished - 6 Oct 2014
Publication typeA4 Article in a conference publication
EventInternational Conference of Computational Methods in Sciences and Engineering - , United Kingdom
Duration: 1 Jan 2003 → …

Publication series

NameAIP Conference Proceedings
Volume1618
ISSN (Print)0094-243X

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering
Abbreviated titleICCMSE
CountryUnited Kingdom
Period1/01/03 → …

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.

ASJC Scopus subject areas

Keywords

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

Publication forum classification

Field of science, Statistics Finland