Structure and ensemble refinement against SAXS data: Combining MD simulations with Bayesian inference or with the maximum entropy principle

Leonie Chatzimagas, Jochen S. Hub

2022Methods in enzymology on CD-ROM/Methods in enzymology10 citationsDOI

Topics & Concepts

Small-angle X-ray scatteringMolecular dynamicsReplicaStatistical physicsPrinciple of maximum entropyComputer scienceInferenceBayesian inferenceScatteringBayesian probabilityComputational scienceChemistryPhysicsComputational chemistryArtificial intelligenceArtVisual artsOpticsEnzyme Structure and FunctionProtein Structure and DynamicsMaterial Dynamics and Properties