TeraGrid: UK Molecular Dynamics

The UK National Grid Service and the US TeraGrid have joined forces to help UCL scientists shed light on how life on earth may have originated. Deep ocean hydrothermal vents have long been suggested as possible sources of biological molecules, such as RNA and DNA, but it was unclear how they could survive the high temperatures and pressures that occur round these vents.

Peter Coveney and colleagues at the UCL Centre for Computational Science used computer simulations to provide insight into the structure and stability of DNA while inserted into layered minerals. Coveney’s simulations reproduced the high temperatures and pressures that occur around hydrothermal vents, showing that the structure of DNA inserted into layered minerals becomes stabilized at these conditions and therefore protected from catalytic and thermal degradation. Their results were published in the Journal of the American Chemical Society: Thyveetil, M.-A.; Coveney, P.V.; Greenwell, H.C.; Suter, J.L., “Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides,” J. Am. Chem. Soc.; (Article); 2008; 130(14); 4742-4756.

“Computational grids are only now being made easy to use for scientists, enabling simulations of sufficient size to model these large biomolecule and mineral systems,” Coveney explains.

Note: This research used UKLight between London and Chicago, leveraging the National Science Foundation’s TransLight/StarLight’s investment in transatlantic international connectivity.

URL:

www.isgtw.org/?pid=1001017
http://ccs.chem.ucl.ac.uk/

Collaborators:

USA:
TeraGrid

UK:
University College London (UCL); National Grid Service