A fundamental challenge in biological research is achieving an atomic-level description and
mechanistic understanding of the function of biomolecules. Techniques for biomolecular …

Proteins are dynamic entities that undergo a plethora of conformational changes that may
take place on a wide range of time scales. These changes can be as small as the rotation of …

MDAnalysis (http://mdanalysis. org) is a library for structural and temporal analysis of
molecular dynamics (MD) simulation trajectories and individual protein structures. MD …

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

The selective removal of undesired or damaged mitochondria by autophagy, known as
mitophagy, is crucial for cellular homoeostasis, and prevents tumour diffusion …

Multidomain proteins with flexible linkers and disordered regions play important roles in
many cellular processes, but characterizing their conformational ensembles is difficult. We …

Intrinsically disordered proteins (IDPs) constitute a broad set of proteins with few uniting and
many diverging properties. IDPs—and intrinsically disordered regions (IDRs) interspersed …

Protein function originates from a cooperation of structural rigidity, dynamics at different
timescales, and allostery. However, how these three pillars of protein function are integrated …

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

Human ubiquitin has been extensively characterized using a variety of experimental and
computational methods and has become an important model for studying protein dynamics …