Journal: Journal of biomolecular structure & dynamics
Article Title: Spectral analysis of Molecular Dynamics simulations on PDZ: MD Sectors
doi: 10.1080/07391102.2019.1588169
Figure Lengend Snippet: a) Crystal structure of PDZ3 bound to a peptide ligand (Doyle et al., 1996) (PDB ID 1be9), including the annotation of secondary structure followed in this article. b) Calculated SCA sector for PDZ domains (Suel, Lockless, Wall & Ranganathan, 2003); and c) Observed mutationally sensitive residues (MSR) of PDZ3 (McLaughlin et al., 2012).
Article Snippet: Spectral analysis was applied using the protocol of Ranganathan et. al as implemented in the MATLAB toolbox for SCA analysis, with the covariance of motional or energetic fluctuations in place of the evolutionary covariance matrix.
Techniques: