Probability scores to ensembles of Intrinsically Disordered Proteins (IDPs) based on their fit to experimental data
Given an ensemble of structures and a set of NMR experimental data, EISD determines a Bayesian probability that the ensemble fits the experimental data. This program embeds this probability calculation in a Simulated Annealing (SA) procedure that allows users to find the optimal subset of structures from an initial reservoir. At each step of the SA procedure, the current subset is perturbed by randomly swapping a structure with one from the reservoir and then determining the EISD probability of the perturbed subset. The difference in EISD probabilities between the original and perturbed subsets the determines the Metropolis acceptance probability for the perturbation, with temperature specified by a SA cooling schedule. This procedure begins by choosing a random subset from the reservoir and terminates after a specified number of attempted swap iterations.
https://github.com/dhbrookes/eisd
NMRbox Version | Software Version |
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3.0.0 | 0.2, |