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Journal of Computational Chemistry
Article . 2014 . Peer-reviewed
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Identifying essential pairwise interactions in elastic network model using the alpha shape theory

Authors: Koehl, Patrice; Lu, Lanyuan; Xia, Fei; Tong, Dudu; Yang, Lifeng; Wang, Dayong; Hoi, Steven C. H.;

Identifying essential pairwise interactions in elastic network model using the alpha shape theory

Abstract

Elastic network models (ENM) are based on the idea that the geometry of a protein structure provides enough information for computing its fluctuations around its equilibrium conformation. This geometry is represented as an elastic network (EN) that is, a network of links between residues. A spring is associated with each of these links. The normal modes of the protein are then identified with the normal modes of the corresponding network of springs. Standard approaches for generating ENs rely on a cutoff distance. There is no consensus on how to choose this cutoff. In this work, we propose instead to filter the set of all residue pairs in a protein using the concept of alpha shapes. The main alpha shape we considered is based on the Delaunay triangulation of the Cα positions; we referred to the corresponding EN as EN(∞). We have shown that heterogeneous anisotropic network models, called αHANMs, that are based on EN(∞) reproduce experimental B‐factors very well, with correlation coefficients above 0.99 and root‐mean‐square deviations below 0.1 Å2 for a large set of high resolution protein structures. The construction of EN(∞) is simple to implement and may be used automatically for generating ENs for all types of ENMs. © 2014 Wiley Periodicals, Inc.

Keywords

Models, Molecular, 570, Databases and Information Systems, elastic network model, Protein Conformation, DRNTU::Engineering::Computer science and engineering::Computing methodologies::Simulation and modeling, :Engineering::Computer science and engineering::Computing methodologies::Simulation and modeling [DRNTU], Proteins, 530, alpha shape theory, ANM, Models, Chemical, Anisotropy, Computer Simulation, Algorithms, ENM

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
16
Average
Average
Top 10%
Green