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

Molecular dynamics (MD) simulations allow the investigation of the structural dynamics of
biomolecular systems with unrivaled time and space resolution. However, in order to …

We present an integrated experimental and computational approach for de novo protein
structure determination in which short-distance cross-linking data are incorporated into rapid …

Integrating molecular simulations with experimental data Page 140 CHAPTER THREE How to
learn from inconsistencies: Integrating molecular simulations with experimental data Simone …

Achieving a comprehensive understanding of the behaviour of proteins is greatly facilitated
by the knowledge of their structures, thermodynamics and dynamics. All this information can …

Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an
increasingly accurate method for obtaining information on biomolecular structures …

Paramagnetic NMR data contain extremely accurate long-range information on
metalloprotein structures and, when used in the frame of integrative structural biology …

Many proteins contain multiple folded domains separated by flexible linkers, and the ability
to describe the structure and conformational heterogeneity of such flexible systems pushes …

The concept of intrinsically disordered proteins (IDPs) has emerged relatively slowly, but
over the past 20 years, it has become an intense research area in structural biology. Indeed …

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) …