News

20-January-2017

Unbiased artificial chemical shift data base (UACSB) is available.

UACSB contains theoretical chemical shift distributions of proton resonances. The chemical shifts were predicted by the programs SHIFTS 4.3 [1] and SHIFTX2 [2] from NH3D [3] unbiased structural database, which was refined by molecular dynamics simultation in explixit water.



11-July-2016

AUREMOL 2.4.2 BETA (Windows) is available for download.

This time limited software version is free of charge (100 days after installation, no additional license required).

Permanent licenses can be obtained from Bruker BioSpin GmbH, License department (license@bruker.de).

A new standalone version of the Homology Modeling Software Permol+ (Windows) is available for download.



[1] Osapay, Klara; Case, David A. (1991): A new analysis of proton chemical shifts in proteins. In: Journal of the American Chemical Society 113 (25), S. 9436-9444.
[2] Han, Beomsoo; Liu, Yifeng; Ginzinger, Simon W.; Wishart, David S. (2011): SHIFTX2: significantly improved protein chemical shift prediction. In: Journal of Biomolecular NMR 50 (1), S. 43-57.
[3] Thiruv, B.; Quon, G.; Saldanha, S. A.; Steipe, B. (2005): Nh3D: a reference dataset of non-homologous protein structures. In: BMC structural biology 5, S. 12.

 


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AUREMOL 2.4.2 (Windows)

This time limited software version is free of charge (100 days after installation, no additional license required).