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Details of Grant 

EPSRC Reference: EP/J014133/1
Title: Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations
Principal Investigator: Smith, Dr LA
Other Investigators:
Parpas, Dr P Laughton, Dr CA Krasnogor, Professor N
Johnston, Professor RL Csanyi, Dr G Skylaris, Professor C
Besley, Dr NA Essex, Professor JW Rodger, Professor PM
Researcher Co-Investigators:
Project Partners:
Department: Edinburgh Parallel Computing Centre
Organisation: University of Edinburgh
Scheme: Standard Research
Starts: 18 November 2011 Ends: 17 August 2012 Value (£): 44,726
EPSRC Research Topic Classifications:
New & Emerging Comp. Paradigms Software Engineering
EPSRC Industrial Sector Classifications:
Information Technologies
Related Grants:
Panel History:  
Summary on Grant Application Form
Molecular simulation lies at the heart of physically-inspired atomistic approaches to computational chemistry and biochemistry. The potential energy surfaces that describe basic molecular interactions are the algorithmic core of all molecular simulations, and together with the computer programs that implement them, they define the central cyberinfrastructure in this field.

We have brought together a consortium of UK and US experts in molecular simulation, force field development, optimization and HPC and computer science, providing a unique combination of complementary skills. Our aim is to exploit these skills to address the software challenges that arise when the mathematical models of potential energy surfaces become more accurate but algorithmically more complex, in order to create robust, sustainable software that will ultimately be disseminated to simulators world-wide. This proposal is for travel funding to allow the consortium to further develop the collaboration and ideas for a potential full scientific proposal in early 2012. As such, many of the specifics are not clearly defined, and our main aim of this travel proposal will be to utilise this funding to facilitate face to face meetings to fully scope and define a full scientific proposal.
Key Findings
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Further Information:  
Organisation Website: http://www.ed.ac.uk