Conformation and dynamics of 8-Arg-Vasopressin in solution

Elke Haensele, Lee Banting, David Whitley, Tim Clark

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Abstract

Arginine-vasopressin was subjected to a long (11 μs) molecular dynamics simulation in aqueous solution. Analysis of the results by DASH and principal components analyses revealed four main ring conformations that move essentially independently of the faster-moving tail region. Two of these conformations (labeled “saddle”) feature well-defined β-turns in the ring and conserved transannular hydrogen bonds, whereas the other two (“open”) feature neither. The conformations have been identified and defined and are all of sufficient stability to be considered candidates for biological conformations in their cognate receptors.
Original languageEnglish
Article number2485
Pages (from-to)2485
JournalJournal of Molecular Modeling
Volume20
Issue number11
Early online date5 Nov 2014
DOIs
Publication statusPublished - Nov 2014

Keywords

  • vasopressin
  • molecular dynamics
  • DASH analysis
  • peptides
  • principal component analysis

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