• Media type: E-Article
  • Title: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT
  • Contributor: Schubert, Franziska; Rossi, Mariana; Baldauf, Carsten; Pagel, Kevin; Warnke, Stephan; von Helden, Gert; Filsinger, Frank; Kupser, Peter; Meijer, Gerard; Salwiczek, Mario; Koksch, Beate; Scheffler, Matthias; Blum, Volker
  • Published: Royal Society of Chemistry (RSC), 2015
  • Published in: Physical Chemistry Chemical Physics, 17 (2015) 11, Seite 7373-7385
  • Language: English
  • DOI: 10.1039/c4cp05541a
  • ISSN: 1463-9076; 1463-9084
  • Origination:
  • Footnote:
  • Description: Using a high-level density functional and an exhaustive search of conformation space, the predicted conformation of a 20-amino acid peptide explains two seemingly contradictory experiments.