Structure Calculation Using Long-range, Paramagnetic, Tensorial and Orientational Restraints
We present a suite of programs, including functional representations of the following long-range structural restraints in the form of explicit hybrid potentials that are included in the total energy function of an energy minimization, restrained molecular dynamics or simulated annealling approach :
– Residual dipolar couplings
– Residual Chemical Shift Anisotropy
– Paramagnetic Residual Dipolar Couplings
– Paramagnetic Pseudocontact Shifts
– Curie-Dipole Cross Correlated Relaxation
– R2/R1 Auto-Relaxation Rates
Sculptor was specifically written to allow maximal flexibility in the development of conformational search algorithms using long-range structural restraints. As many of these interactions depend on second rank tensorial interactions (alignment tensors, magnetic susceptibility tensors or rotational diffusion tensors), particular attention is paid to the treatment of this kind of tensor in the program.
The program was originally interfaced in its initial format to the program Discover, and has now been entirely rewritten, updated to include the most recent developments of tensor-based constraints for NMR structure refinement, and interfaced to CNS version 1.2, a popular program for crystallographic and NMR structure determination. Sculptor-CNS is distributed free of charge to academic users.
The program is delivered with example protocols and data and is fully documented.
Use of the program should be referenced as follows :
SculptorCNS : Biomolecular Structure Determination and Refinement in Solution from NMR Residual Dipolar Couplings, Paramagnetic Phenomena and Spin Relaxation Data. Céline Charavay, Jean-Paul Eynard, Jean-Christophe Hus, Guillaume Bouvignies and Martin Blackledge. In Preparation (2008)
Contact : SculptorCNS at ibs.fr
You can download a complete documentation of the program here.
No personal data is collected, passed to third parties or used without your knowledge. In accordance with the French Data Protection Act 78-17 of 6 January 1978 and amendments thereto, you have the right to access, modify or remove your personal data. You can exercise this right by writing to Institut de Biologie Structurale J.P. Ebel, 41, rue Jules Horowitz F-38027 GRENOBLE Cedex 1. The user can consult information concerning their rights, duties and the protection of personal data on the Commission Nationale Informatique et Libertés (French data protection authority) website (http://www.cnil.fr) This page has been registered with the CNIL: ref. No. 1572130
Obtaining the source program
Before downloading the program you must read the licence.
If you agree the licence terms you can download the program:
– version for CNS 1.2 on PC/Linux
– version for CNS 1.21 on PC/Linux