LineShapeKin Simulation enables analysis of arbitrary multi-step molecular interaction mechanisms where binding of a ligand to a receptor is coupled to the isomerization and oligomerization processes. You can simulate HSQC line shapes and ITC curves for various models and decide what experimental design you need to be able to discern possible alternative mechanisms. The NMR spin-relaxation dispersion simulations are not yet included in this package but will be in the nearest future.
The package has been developed in MATLAB and compiled into Linux, OS X and Windos binaries. Source code is available for advanced users.
Models that are currently included in the package are described in Models/.