Supported NMR theories

The following relaxation data analysis techniques are currently supported by relax:

• Model-free analysis (Lipari and Szabo (1982b,a); Clore et al. (1990) and the specific implementation of d'Auvergne and Gooley (2003,2008b,c,2007,2006)). This includes the hybridisation of global diffusion models to study residual domain dynamics (Horne et al., 2007).
• Reduced spectral density mapping (Farrow et al., 1995; Lefevre et al., 1996).
• Consistency testing - the validation of multiple field NMR relaxation data (Fushman et al., 1999; Morin and Gagné, 2009a).
• Exponential curve fitting (to find the R₁ and R₂ relaxation rates).
• Steady-state NOE calculation.
• Determination of absolute stereochemistry of flexible molecules via the N-state model using isotropic and anisotropic NMR parameters such as NOE, ROE, and RDC combined with MD simulation or simulated annealing, and ORD (Sun et al., 2011).
• The N-state model for investigating domain motions.
• The frame order theory for analysing rigid-body motions (d'Auvergne and Griesinger, 2019).
• Conformational analysis of paramagnetically tagged molecules via the N-state model (Erdelyi et al., 2011).
• Analysis and comparison of ensembles of structures using RDCs, PCSs, NOEs, etc. (the N-state model of dynamics).
• The analysis of relaxation dispersion.

The future

Because relax is free software, if you would like to contribute addition features, functions, or modules which you have written for your own publications for the benefit of the field, almost anything relating to molecular dynamics may be accepted. Please see the Free Software chapter on page  for more details.