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A Topology-Constrained Distance Network Algorithm For Protein Structure Determination From Noesy Data, Yuanpeng Janet Huang, Roberto Tejero, Robert Powers, Gaetano T. Montelione
A Topology-Constrained Distance Network Algorithm For Protein Structure Determination From Noesy Data, Yuanpeng Janet Huang, Roberto Tejero, Robert Powers, Gaetano T. Montelione
Robert Powers Publications
This article formulates the multidimensional nuclear Overhauser effect spectroscopy (NOESY) interpretation problem using graph theory and presents a novel, bottom-up, topology-constrained distance network analysis algorithm for NOESY cross peak interpretation using assigned resonances. AutoStructure is a software suite that implements this topology- constrained distance network analysis algorithm and iteratively generates structures using the three-dimensional (3D) protein structure calculation programs XPLOR/CNS or DYANA. The minimum input for AutoStructure includes the amino acid sequence, a list of resonance assignments, and lists of 2D, 3D, and/or 4D-NOESY cross peaks. AutoStructure can also analyze homodimeric proteins when X-filtered NOESY experiments are available. The quality …