Using High-Performance Computing to Study the Hydration of Cellobiose

Cis β-cellobiose remains lower in energy than trans, even in clusters with 25 H2O.

The Science

Cellobiose, the two glucose basic repeat unit of cellulose, is formed during enzymatic or acidic hydrolysis of plant biomass, an early step in the production of biofuels. DOE researchers at the University of California, Irvine, have investigated the stability of cellobiose in water using high-level quantum molecular dynamics at DOE’s NERSC high-performance computing facility. The results from these simulations suggest that water dynamics play a leading role in stabilizing cellobiose in particular low energy states. The findings also indicate that long-range interactions between the water molecules and the sugar give rise to collective motions that could impact downstream enzymatic functions in the production of biofuels. These results provide new insight into a key step in the conversion of biomass to fuel molecules.


Pincu, M., and R. B. Gerber. 2012. “Hydration of Cellobiose: Structure and Dynamics of Cellobiose-(H2O)n, n=5 to 25,” Chemical Physics Letters 531, 52–8. DOI:10.1016/jcplett.2012.02.019.