Table 2.

Validation of the conformation ensemble recovery procedure using reference CPs estimated by simulating test systems of increasing complexity

^aCharacteristics of test systems used to generate conformation ensembles from which reference CPs were estimated.

^bResults of ensemble recovery procedure applied to reference CPs.

^cRMSD between recovered and reference values of restraint spring constants (k), CPs (p) and mean inter-bead distances (), achieved when using a general linear model (Equation 9) with the specified number of parameters per spring constant.

^dLabel used to identify test system in Figure 3.

^eNumber of beads in the chain.

^fNumber of restraints used to induce the loops in the bead chain.

^gNumber and type of induced loops.

^hNumber of restraints found by peak detection algorithm.

ⁱNumber of trials performed to select the optimal ensemble.

^jAverage computation time per trial in hours when performing each trial with n + 1 parameters on one core of a 2.2-GHz AMD Opteron Processor 2427.