Document Type

Article

Publication Date

2016

Keywords

Molecular dynamics, Shannon dynamical entropy, Intrinsic disorder, Thermodynamics

Abstract

Mutating residues has been a common task in order to study structural properties of the protein of interest. Here, we propose and validate a simple method that allows the identification of structural determinants; i.e., residues essential for preservation of the stability of global structure, regardless of the protein topology. This method evaluates all of the residues in a 3D structure of a given globular protein by ranking them according to their connectivity and movement restrictions without topology constraints. Our results matched up with sequence-based predictors that look up for intrinsically disordered segments, suggesting that protein disorder can also be described with the proposed methodology.

Digital Object Identifier (DOI)

https://doi.org/10.7717/peerj.2136

Rights Information

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Citation / Publisher Attribution

PeerJ, v. 4, art. e2136

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