Details of Grant

EPSRC Reference:

EP/J014133/1

Title:

Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations

Principal Investigator:

Other Investigators:

Laughton, Professor C	Essex, Professor JW	Besley, Professor NA
Parpas, Dr P	Csanyi, Professor G	Skylaris, Professor C
Johnston, Professor R	Rodger, Professor PM	Krasnogor, Professor N

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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Potential use in non-academic contexts

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Impacts

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Summary
Date Materialised

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Project URL:

Further Information:

Organisation Website:

http://www.ed.ac.uk