Simulation Highlights

Selected molecular simulation movies from the group

Molecular simulations are especially useful because they let us watch collective molecular processes that are difficult to resolve experimentally. Each panel now shows a still from the simulation; click the image or title to open the full movie and its associated reference.

Calculation of the heat capacity of a peptide unfolding transition

A peptide unfolding trajectory used to connect molecular fluctuations with the heat-capacity peak.

Allostery in Niemann–Pick C1 (NPC1)

Large-scale NPC1 domain motions associated with cholesterol occupancy of the sterol-sensing region.

Spontaneous ion binding to the Na+,K+-pump

Ion access and coordination in atomistic simulations of the Na+,K+-ATPase.

Reorientation of oxidized lipid tails

An oxidized phospholipid tail reverses orientation and brings its polar terminus toward the aqueous interface.

Early stages of lipid-droplet formation

Neutral triglycerides aggregate within a phospholipid bilayer to form a lens-like blister.

Drug binding to membranes

Phenothiazine molecules partition into a phospholipid membrane, illustrating a membrane-mediated component of drug action.

Annexin-induced membrane curvature

Annexin organization on an anionic membrane and the associated membrane-curvature response.