The ENSEMBLE suite contains tools to determine and analyze the weighted ensemble of structures that best represents the unfolded state within the boundaries of a pre-determined conformer pool. In order to do this, a weighted ensemble is used to represent the unfolded state as a collection of rigid structures, each associated with a numerical term proportional to the time-averaged existence of that particular conformation.

Downloading ENSEMBLE

The use of ENSEMBLE is subject to the following conditions:

• Use of the ENSEMBLE package by not-for-profit organizations for internal research purposes is free of charge and contingent upon agreeing to the terms and conditions of use of CRYSOL in the EMBLEM academic license for ATSAS, which is available for download here.
  
  
• Use of the ENSEMBLE package or any derivative in whole or in part thereof by for-profit organizations or by any organization for a commercial purpose or for monetary gain is strictly prohibited without the explicit permission of the copyright holder and contingent upon agreeing to the terms and conditions of use of CRYSOL in the EMBLEM commercial license for ATSAS, which is available for download here.
  
  
• Any distribution of the ENSEMBLE package is strictly prohibited without the explicit permission of the copyright holder.
  
  
• Use of the ENSEMBLE package itself, as well as any use of a third party program (SHIFTX, HYDROPRO or CRYSOL) called within ENSEMBLE, requires citing the appropriate literature:
  
  • ENSEMBLE: Marsh JA and Forman-Kay JD (2009) Structure and disorder in an unfolded state under nondenaturing conditions from ensemble models consistent with a large number of experimental restraints. J Mol Biol.
  • SHIFTX: Neal S, Nip AM, Zhang H and Wishart DS (2003) Rapid and accurate calculation of protein ¹H, ¹³C and ¹⁵N. J Biomol NMR.
  • HYDROPRO: De La Torre G, Huertas ML and Carrasco B (2000) Calculation of hydrodynamic properties of globular proteins from their atomic-level structure. Biophys J.
  • CRYSOL: Svergun D, Barberato C and Koch MHJ (2000) CRYSOL - a program to evaluate X-ray solution scattering of biological macromolecules from atomic coordinates. J Appl. Cryst.
  
  
  
• NO WARRANTY. This software package is provided 'as is' without warranty of any kind, expressed or implied.
  
  

In order to download ENSEMBLE, registration by submission of an E-mail address (below) and agreement to the above terms are required.

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