Combinitorially Complex Equilibrium Model Selection

This package performs model selections of equilibriums in general and quasi-equilibriums of enzyme complexes in particular. Estimates of dissociation constants K that best describe a dataset are found by systematically scanning though all possibilities of K being infinity and/or plausibly equal to other K. The automatically generated space of models is then fitted to data. Automation enables searches of spaces too large to be specified by hand, e.g. spaces generated by combinatorially complex equilibriums.

This package automatically generates and selects equilibrium models using as outputs either average protein mass data or enzyme reaction rate data. It is currently limited to systems where one central hub protein mediates all of the interactions and total concentrations of the reactants are approximately known exactly, e.g. as in systems that were reconstituted from purified reactants. It is limited further in that multiple sites for the same ligand must be filled in a predetermined sequence.

The package is available as a binary zip file for windows here and as a standard source file for linux here. Package use in windows is limited to learning from interactive pilot sessions. The intended use of this package is on a ROCKS cluster with many cpus.

Website maintained by Tom Radivoyevitch .