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The University of Southampton

Developing quantum chemistry

Published: 25 June 2012

A new paper from the Skylaris Group, selected as the cover feature of The Journal of Chemical Physics, presents the first full quantum chemistry simulations from first principles that have been used to predict the three dimensional structure of a biomolecule with more than 1000 atoms.

Using the University's IRIDIS3 supercomputer, and the ONETEP software for large scale quantum chemistry simulations developed by the Skylaris Group, the team have predicted the structure of a DNA fragment with 1045 atoms.

Quantum chemistry calculations provide unsurpassed accuracy and their application to build such virtual models allows scientists to understand how biomolecules interact with other molecules. These techniques could provide scientists with a better knowledge of such processes, and support them to develop new drugs and ways of generating green energy.

The paper was published on 21 June 2012 in Volume 136, Issue 23 of J. Chem. Phys

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