Journal of Molecular Modeling

, 20:2485 | Cite as

Conformation and dynamics of 8-Arg-vasopressin in solution

  • Elke Haensele
  • Lee Banting
  • David C. Whitley
  • Timothy Clark
Original Paper


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.

Graphical Abstract

An illustration of the ring alignment of the backbone cartoons of the four main ring states of 8-Arg-vasopressin (T10_8,1,4,6) including the tail


Vasopressin Molecular dynamics DASH analysis Peptides Principal component analysis 



This work was supported by the European project “Peptide Research Network of Excellence” PeReNE as part of the Interreg IVA France (Channel)—England 2007–2014 program (Interreg EU). We thank Jonathan Essex (University of Southampton, UK) and Ronan Bureau (University of Caen, France) for helpful discussions and Harald Lanig (University of Erlangen, Germany) for support with the simulations. Work in Erlangen was supported by the Deutsche Forschungsgemeinschaft as part of Graduiertenkolleg 1910 “Medicinal Chemistry of Selective GPCR Ligands”.





Assisted Model Building with Energy Refinement





Clinched Open


Dynamics Analysis by Salt and Hudson


Dimethyl Sulfate


Force Field 1999 Stony Brooks




G-Protein Coupled Receptor


Hydrogen Bond


Molecular Dynamics


Amide Hydrogen




Carbonyl Oxygen




Principle Component


Principle Component Analysis


Protein Data Bank


Radius of Gyration




Root Mean Square Deviation


Sodium Dodecyl Sulfate


Standard Deviation


DASH analysis of torsions Φ/Ψ 2 to 6 (10 torsions)


DASH analysis of torsions Φ/Ψ 2 to 9 (16 torsions)


Transferable Intermolecular Potential 4 Point - Ewald


Trans Membrane


Twisted Saddle


Vasopressin-2 receptor

Supplementary material

894_2014_2485_MOESM1_ESM.pdf (974 kb)
ESM 1 (PDF 974 kb) (16.9 mb)
ESM 2 (ZIP 16.8 mb) (977 kb)
ESM 3 (ZIP 976 kb) (2.8 mb)
ESM 4 (ZIP 2.78 mb) (488 kb)
ESM 5 (ZIP 488 kb) (1.5 mb)
ESM 6 (ZIP 1.53 mb)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Elke Haensele
    • 1
  • Lee Banting
    • 1
  • David C. Whitley
    • 1
  • Timothy Clark
    • 1
    • 2
  1. 1.Centre for Molecular Design, School of Pharmacy and Biomedical SciencesUniversity of PortsmouthPortsmouthUK
  2. 2.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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