Details of Grant 

EPSRC Reference:	EP/C015231/1
Title:	Polarization for molecular simulation from a neural network trained by ab initio electron densities of clusters
Principal Investigator:	Popelier, Professor P
Other Investigators:
Researcher Co-Investigators:
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Department:	Chemistry
Organisation:	University of Manchester, The
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2005	Ends:	30 September 2008	Value (£):	94,556
EPSRC Research Topic Classifications:	Chemical Biology Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology
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Summary on Grant Application Form
We want to enhance the realism of potentials for Molecular Simulation, with liquid water as a main priority. In particular we propose a radically different way of treating polarization, expected to create most improvement at short-range. For that purpose we retrieve very detailed information from ab initio electron densities of small water clusters. We use the rigorous partitioning technique of Quantum Chemical Topology(QCT) to isolate a single water molecule from its condensed matter environment. We record this molecule's atomic multipole moments in direct response to an ever fluctuating environment, generated by a MD simulation that lacks polarization. Given the complexity of this response we invoke artificial intelligence to predict atomic multipole moments of a central water molecule, in a water environment hitherto not encountered. Preliminary work on HF clusters shows that the basic idea works and that training is delivering excellent predictions. A new MD simulation is then performed with the multipole-moment-response predictor, bringing about only a small computational overhead to the electrostatic multipole-multipole interaction part, which has been consistently extended into the Ewald summation. We expect this realistic representation of polarisation to deliver better agreement with experiment for a dozen bulk properties. The successful model will be explored in a later, more ambitious stage to solvation of amino acids and DNA base pairs.
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Organisation Website:	http://www.man.ac.uk