Principles of protein structural ensemble determination

2017/01/05 by Massimiliano Bonomi, Gabriella T. Heller, Carlo Camilloni +1 · 1 voice · 11 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Protein Structure and Dynamics #Mass Spectrometry Techniques and Applications #Enzyme Structure and Function

paper · doi:10.1016/j.sbi.2016.12.004

Citations

• Simultaneous determination of protein structure and dynamics
• Mapping Long-Range Interactions in α-Synuclein using Spin-Label NMR and Ensemble Molecular Dynamics Simulations
• PLUMED 2: New feathers for an old bird
• Intrinsically Disordered Proteins and Intrinsically Disordered Protein Regions

Cited by

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• Toward a unified framework for determining conformational ensembles of disordered proteins
• From Possibility to Precision in Macromolecular Ensemble Prediction
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• Model Selection Using Replica Averaging with Bayesian Inference of Conformational Populations
• A Bayesian Approach to Interpret Time-Resolved Experiments Using Molecular Simulations
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• What will computational modelling approaches have to say in the era of atomistic cryo-EM data?
• Recent Methods from Statistical Inference for Integrative Structural Modeling
• AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling
• On the Potential of Machine Learning to Examine the Relationship Between Sequence, Structure, Dynamics and Function of Intrinsically Disordered Proteins
• AI-based Methods for Simulating, Sampling, and Predicting Protein Ensembles

Discussions

• Yes, though they are not even attempting to do that. You should think of this more as an error bar on the structure than a measure of the conformational heterogeneity. See for example discussion in th [bsky, 18 points, 2 comments]