Motivation: Correlated Nuclear Magnetic Resonance (NMR) chemical shift changes identified through the CHEmical Shift Projection Analysis (CHESPA) and CHEmical Shift Covariance Analysis (CHESCA) reveal pathways of allosteric transitions in biological macromolecules. To address the need for an automated platform that implements CHESPA and CHESCA and integrates them with other NMR analysis software packages, we introduce here integrated plugins for NMRFAM-SPARKY that implement the seamless detection and visualization of allosteric networks.
CHESPA/CHESCA-SPARKY: Automated NMR data analysis plugins for SPARKY to map protein allostery / H. Shao, S. Boulton, C. Olivieri, H. Mohamed, M. Akimoto, M.V. Subrahmanian, G. Veglia, J.L. Markley, G. Melacini, W. Lee. - In: BIOINFORMATICS. - ISSN 1367-4803. - 37:8(2021), pp. 1176-1177. [10.1093/bioinformatics/btaa781]
CHESPA/CHESCA-SPARKY: Automated NMR data analysis plugins for SPARKY to map protein allostery
C. Olivieri;
2021
Abstract
Motivation: Correlated Nuclear Magnetic Resonance (NMR) chemical shift changes identified through the CHEmical Shift Projection Analysis (CHESPA) and CHEmical Shift Covariance Analysis (CHESCA) reveal pathways of allosteric transitions in biological macromolecules. To address the need for an automated platform that implements CHESPA and CHESCA and integrates them with other NMR analysis software packages, we introduce here integrated plugins for NMRFAM-SPARKY that implement the seamless detection and visualization of allosteric networks.
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