RuBisCO protein simulations

This is work due to Paul Crozier at Sandia. It’s a study of the properties of the RuBisCO enzyme which is a ubiquitous protein involved in converting CO2 to organic forms of carbon and in the photosynthetic process. Sandia’s Genomes-to-Life project is focused on a species of cyanobacteria that uses RuBisCO.

The first movie is an all-atom model (water not shown) with the binding pocket in color. Even though the pocket is closed, a CO2 molecule escapes, which was a surprise. The 2nd movie uses implicit solvent, freezes the protein background, and samples via parallel tempering to model the closing of the binding pocket by the C-terminus of the RuBisCO protein.

These movies were made with VMD