Highlights•The principles of protein structural ensemble determination are described.•The
use of experimental data averaged over multiple states is analysed.•Approaches for …

Intrinsically disordered proteins (IDPs) and multidomain proteins with flexible linkers show a
high level of structural heterogeneity and are best described by ensembles consisting of …

A key component of computational biology is to compare the results of computer modelling
with experimental measurements. Despite substantial progress in the models and …

A cornerstone of statistical inference, the maximum entropy framework is being increasingly
applied to construct descriptive and predictive models of biological systems, especially …

Molecular simulations and biophysical experiments can be used to provide independent
and complementary insights into the molecular origin of biological processes. A particularly …

The nuclear Overhauser enhancement or effect (NOE) is the most important measure in
liquid-state NMR with macromolecules. Thus, the NOE is the subject of numerous reviews …

Accurate mechanistic description of structural changes in biomolecules is an increasingly
important topic in structural and chemical biology. Markov models have emerged as a …

Intrinsically disordered proteins (IDPs) play key roles in biology and disease, rationalizing
the wide interest in deriving accurate solution ensembles of IDPs. Molecular dynamics (MD) …

There is increasing evidence that protein dynamics and conformational changes can play an
important role in modulating biological function. As a result, experimental and computational …

Recent computational efforts have shown that the current potential energy models used in
molecular dynamics are not accurate enough to describe the conformational ensemble of …