Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT1. Issue 11 (21st March 2015)

• Record Type: Journal Article
• Authors: 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
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 11(2015)
• Page Start: 7373
• Page End: 7385
• Publication Date: 2015-03-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c4cp05541a
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgjbg4tkpb" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />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.</p> </abstract>