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• W2005322562 endingPage "860" @default.
• W2005322562 startingPage "851" @default.
• W2005322562 abstract "Conformational dynamics are central for understanding biomolecular structure and function, since biological macromolecules are inherently flexible at room temperature and in solution. Computational methods are nowadays capable of providing valuable information on the conformational ensembles of biomolecules. However, analysis tools and intuitive metrics that capture dynamic information from in silico generated structural ensembles are limited. In standard work-flows, flexibility in a conformational ensemble is represented through residue-wise root-mean-square fluctuations or B-factors following a global alignment. Consequently, these approaches relying on global alignments discard valuable information on local dynamics. Results inherently depend on global flexibility, residue size, and connectivity. In this study we present a novel approach for capturing positional fluctuations based on multiple local alignments instead of one single global alignment. The method captures local dynamics within a structural ensemble independent of residue type by splitting individual local and global degrees of freedom of protein backbone and side-chains. Dependence on residue type and size in the side-chains is removed via normalization with the B-factors of the isolated residue. As a test case, we demonstrate its application to a molecular dynamics simulation of bovine pancreatic trypsin inhibitor (BPTI) on the millisecond time scale. This allows for illustrating different time scales of backbone and side-chain flexibility. Additionally, we demonstrate the effects of ligand binding on side-chain flexibility of three serine proteases. We expect our new methodology for quantifying local flexibility to be helpful in unraveling local changes in biomolecular dynamics." @default.
• W2005322562 created "2016-06-24" @default.
• W2005322562 creator A5015554871 @default.
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• W2005322562 creator A5077192381 @default.
• W2005322562 creator A5078834012 @default.
• W2005322562 creator A5086292809 @default.
• W2005322562 date "2015-02-24" @default.
• W2005322562 modified "2023-10-16" @default.
• W2005322562 title "Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding" @default.
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• W2005322562 doi "https://doi.org/10.1021/ct500633u" @default.
• W2005322562 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26579739" @default.
• W2005322562 hasPublicationYear "2015" @default.
• W2005322562 type Work @default.

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