Recovering a representative conformational ensemble from underdetermined macromolecular structural data.

ABSTRACT: Structural analysis of proteins and nucleic acids is complicated by their inherent flexibility, conferred, for example, by linkers between their contiguous domains. Therefore, the macromolecule needs to be represented by an ensemble of conformations instead of a single conformation. Determining this ensemble is challenging because the experimental data are a convoluted average of contributions from multiple conformations. As the number of the ensemble degrees of freedom generally greatly exceeds the number of independent observables, directly deconvolving experimental data into a representative ensemble is an ill-posed problem. Recent developments in sparse approximations and compressive sensing have demonstrated that useful information can be recovered from underdetermined (ill-posed) sys

SUBMITTER: Berlin K 

PROVIDER: S-EPMC3902174 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature