Computational models of gating processes in an ion channel show how stability shifts upon ligand-binding and mutations are reproduced, which highlights mechanistic details and proposes a new role for symmetry in gating.

A combination of molecular dynamics simulations and electron cryomicroscopy characterizes interactions of a pentameric ligand-gated ion channel with 25 lipid molecules, specifically in a functional state in which they were not previously observed.

A general machine learning scheme for integrating time-series data from single-molecule experiments and molecular dynamics simulations is proposed and successfully demonstrated for the folding dynamics of the WW domain.

Experiments and modeling suggest that a mechanism involving positive and negative feedback can explain the relationship between the neural activity of socially interacting bats.

Combining powerful simulation methods uncovers the structural and dynamical changes driving G protein activation in atomic detail, revealing the allosteric network that triggers GDP release and reconciling diverse experimental data.

A fly's locomotion can be decomposed into a small number of locomotor features which can be modulated by odors and other sensory information.

Integrated experimental-computational approaches were implemented to reveal the dynamic conformational landscape of a biologically relevant protein methyltransferase SETD8 for functional annotation.

Experimental and modeling results reveal that the activation of resurgent sodium currents relies on the recovery of inactivated channels into a conducting state, and that the decay of resurgent currents reflects the accumulation of these channels into a slow-inactivated state.

Crawling Drosophila larvae and C. elegans exhibit diffusive behavior alongside directed motion, and the dynamics of this navigation can be analyzed with techniques developed in understanding protein folding, using a Markov state model.

Shifts in the balance between nucleotide-favorable and nucleotide-unfavorable conformations of myosin motors encode duty ratios and ADP release rates, demonstrating the power of an ensemble perspective for uncovering sequence-function relationships.