Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations

Lead Research Organisation: University of Edinburgh


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.

Planned Impact

One of the goals of this travel funding grant will be to further explore opportunities for achieving the maximum societal and economic impact from this project. The potential impact of any full scientific proposal is described below.

The molecular simulation codes described in the case for support have particular application to the area of drug development, an important and timely scientific area. Improved methods for quantitating ligand-receptor interactions is a major goal for both major Pharma and small Biotech companies and has the potential for societal and economic impact through improving health and quality of life. In addition, the codes can be applied to a range of alternative scientific areas with similar societal and economic impact.

Investigators Laughton and Essex form the basis of our adopters program, these users have close industrial links and in order to achieve impact in this area we plan to leverage existing contacts within these companies. In addition, this project has the potential to produce economic impact by providing early career researchers with appropriate skills for industry. Finally, the project has the potential to make considerable impact on the HPC industry and to policy makers involved in defining standards and software for future extreme systems.


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Description This was a travel grant which allowed collaboration between UK and US researchers, leading to a full grant submission.
Exploitation Route This led to a full research grant that will provide sustainable software in the field of advanced energy surfaces.
Sectors Digital/Communication/Information Technologies (including Software)