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Publications for Metainference
Methods of probing the interactions between small molecules and disordered proteins
[…] and to account for systematic and random errors by employing Bayesian inference techniques. These include ‘multi-state Bayesian modelling [, ], the ‘Bayesian ensemble refinement , and ‘metadynamic metainference’ [, ].Fig. 7 Integrative structural biology methods were used to characterize the binding interactions between binding sites within c-Myc and small molecules. Metadynamics simulations us […]
Emergence and evolution of an interaction between intrinsically disordered proteins
[…] Structural ensembles of the CID/NCBD complexes were obtained using Metadynamic Metainference (, ). Prior information contained in the Charmm22* force field () with explicit solvent. Chemical shifts (Cα, Cβ, N and H) were included using Metainference in its Gaussian form () using […]
Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics
[…] First, we summarise the theory of metainference. This approach quantifies the extent to which a distribution of models based on prior knowledge of the system is modified by the introduction of Nd experimental data points D = [di], whi […]
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