A graph theoretical approach for assessing bio-macromolecular complex structural stability.

Clicks: 193
ID: 38281
2009
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Abstract
Fast and proper assessment of bio macro-molecular complex structural rigidity as a measure of structural stability can be useful in systematic studies to predict molecular function, and can also enable the design of rapid scoring functions to rank automatically generated bio-molecular complexes. Based on the graph theoretical approach of Jacobs et al. [Jacobs DJ, Rader AJ, Kuhn LA, Thorpe MF (2001) Protein flexibility predictions using graph theory. Proteins: Struct Funct Genet 44:150-165] for expressing molecular flexibility, we propose a new scheme to analyze the structural stability of bio-molecular complexes. This analysis is performed in terms of the identification in interacting subunits of clusters of flappy amino acids (those constituting regions of potential internal motion) that undergo an increase in rigidity at complex formation. Gains in structural rigidity of the interacting subunits upon bio-molecular complex formation can be evaluated by expansion of the network of intra-molecular inter-atomic interactions to include inter-molecular inter-atomic interaction terms. We propose two indices for quantifying this change: one local, which can express localized (at the amino acid level) structural rigidity, the other global to express overall structural stability for the complex. The new system is validated with a series of protein complex structures reported in the protein data bank. Finally, the indices are used as scoring coefficients to rank automatically generated protein complex decoys.
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del-carpio2009ajournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Del Carpio, Carlos Adriel;Iulian Florea, Mihai;Suzuki, Ai;Tsuboi, Hideyuki;Hatakeyama, Nozomu;Endou, Akira;Takaba, Hiromitsu;Ichiishi, Eiichiro;Miyamoto, Akira;
Journal journal of molecular modeling
Year 2009
DOI
10.1007/s00894-009-0494-1
URL
Keywords Keywords not found

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