ArticleJournal of chemical theory and computation2024
Assessment of Four Theoretical Approaches to Predict Protein Flexibility in the Crystal Phase and Solution.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Exploring the Neuropharmacological Potential of Ligustrum sinense Relevant to Parkinson's Disease: In Vivo and In Silico Study.Chemistry & biodiversity · 2026Article
- Piperazine-Thiourea Hybrids as Novel Antiplatelet Agents Targeting COX-1: Synthesis,ACS omega · 2026Article
- The Spatial Distribution of Local Mobility in Folded Proteins.The journal of physical chemistry. B · 2026Article
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10 authors.
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Abstract
In this paper, we evaluated the ability of four coarse-grained methods to predict protein flexible regions with potential biological importance, UNRES-flex, UNRES-DSSP-flex (based on the united residue model of polypeptide chains without and with secondary structure restraints, respectively), CABS-flex (based on the C-α, C-β, and side chain model), and nonlinear rigid block normal mode analysis (NOLB) with a set of 100 protein structures determined by NMR spectroscopy or X-ray crystallography, with all secondary structure types. End regions with high fluctuations were excluded from analysis. The Pearson and Spearman correlation coefficients were used to quantify the conformity between the calculated and experimental fluctuation profiles, the latter determined from NMR ensembles and X-ray
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