Ligands with different efficacy profiles shift the free energy landscape of the beta2 adrenergic receptor activation and stabilize diverse active-like states via the switch of microswitches lining an allosteric pathway.

AlphaFold2's inability to generate non-native conformations for docking is addressed by AI-molecular dynamics method AlphaFold2-RAVE, which produces Boltzmann-ranked conformations, enabling the retrospective discovery of type II kinase inhibitors.

The conformational mechanism of a transporter protein is found to have profound and energetically costly effects on the morphology of the surrounding membrane.

Computer simulations explore the experimentally unknown S-protein structures, revealing novel drug binding sites.

New experiments and theory reveal how the ability to see image details depends upon photoreceptor function and eye movements, and how fruit flies (Drosophila) see spatial details beyond the optical limit of their compound eyes.

Molecular simulations can capture key aspects of the conformational exchange in a protein.

A novel mechanism of long-range coordination mediated by beta oscillations across sensory and cognitive netowrks for utilization of odor-cued associations and translating them into decisions.

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.

Extensive molecular dynamics simulations enhanced by advanced sampling techniques give a detailed view of p38α canonical activation mechanism, which reveals novel key electrostatic interactions that are put in context of existing experimental data.

Computational methods reveal how mutations affect the conformational landscape of the kinase domain of EGFR resulting in abnormal signaling and provide a structural framework for ongoing drug discovery efforts on mutant-specific EGFR inhibition.