CYANA (combined assignment and dynamics algorithm for NMR applications) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from nuclear magnetic resonance (NMR). The combination of automated nuclear Overhauser effect spectroscopy (NOESY) cross peak assignment, structure calculation with a fast torsion angle dynamics algorithm.
| Original author(s) | Peter Güntert |
|---|---|
| Stable release | 2.1
/ 1 July 2005 |
| Preview release | 3.96
/ 5 March 2013 |
| Operating system | Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X |
| Type | Computational chemistry |
| Website | www |
The CYANA package includes the previous DYANA system, that uses simulated annealing combined with molecular dynamics in torsion angle space (torsion angle dynamics). The target function used as the potential energy, and system can move away from local minima of the target function because it is coupled to a temperature bath which is cooled down slowly from its initial high temperature.[1][2]
Software is written in standard Fortran 77 and also has an interactive command language that allows the use of Fortran 77 mathematical and character expressions, macros, control flows and parallelization. Standard protocols are also written in this command language and can be modified by user without changing the source code.[3]
References
edit- ^ Güntert, P., Mumenthaler, C. & Wüthrich, K. (1997). Torsion angle dynamics for NMR structure calculation with the new program DYANA. Journal of Molecular Biology 273, 283-298.
- ^ Güntert, P. (2004). Automated NMR protein structure calculation with CYANA. Methods in Molecular Biology. 278, 353-378.
- ^ INCLAN manual
External links
edit
 | This article about molecular modelling software is a stub. You can help Wikipedia by expanding it. |