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EP/K040138/1 - SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces

Research Perspectives grant details from EPSRC portfolio

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Dr LA Smith EP/K040138/1 - SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces

Principal Investigator - Edinburgh Parallel Computing Centre, University of Edinburgh

Other Investigators

Mr NP Chue Hong, Co InvestigatorMr NP Chue Hong

Scheme

Standard - NR1

Research Areas

Computational & Theoretical Chemistry Computational & Theoretical Chemistry

Related Grants

EP/K039156/1

EP/K040529/1

Start Date

04/2013

End Date

04/2016

Value

£361,289

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Grant Description

Summary and Description of the grant

Molecular dynamics simulations provide a powerful tool to study a wide range of chemical and biochemical systems. The simulations provide a movie of the atoms diffusing over time, from which important dynamic and thermodynamic properties may be calculated. The reliability of these simulations is, however, limited by the accuracy of the model used to describe how the atoms in the system interact with each other. Conventional force fields, in which fixed charges are used, represent a major factor limiting the successful application of computer simulations to a variety of grand challenge problems in computational chemistry, biochemistry and materials science. Polarizable empirical force fields, which offer a clear and systematic improvement by allowing atom-centred charges to change depending on their environment, have been recently developed by most major research groups in force field development to increase accuracy. These advanced potential energy surfaces are important for the future of grand challenge applications such as the design of environmentally friendly materials, chemical reactions and reactivity critical for chemical synthesis, and biological complexity such as protein-drug interactions.

However, there are obstacles to using advanced potential energy surfaces for these grand challenge chemistry problems: the computational cost of the models, limited dissemination to a broad range of community codes, and lagging quality software implementations on HPC architectures and newer GPU and multicore hardware. To address these issues, we have organized a UK and US consortium that represents a broad cross section of the computational chemistry software community involved in chemical and biochemical applications, force field development, electronic structure methods, molecular dynamics algorithms, and software engineering with computer science experts. In this project, state-of-the-art polarizable potential energy functions will be consistently implemented and tested in a number of the most widely used simulation codes. The latest software development practices will be used to ensure that the freely-available developed software meets the highest standards of robustness, maintainability, and usability. New methodologies to improve the computational performance of these models will also be implemented. An important aspect of our work is to combine these latest force field models with quantum mechanical methods, allowing the accurate modelling of chemical reactivity and excited states. Our international collaboration between US and UK universities and HPC centres will ensure that the investment made in molecular simulation software is successfully deployed on current and emergent hardware and will also realize a long term payoff in community availability and sustainability. This project will lead to a step-change in the use of advanced potential energy surfaces by delivering consistent and sustainable implementations of the latest science on a diverse range of readily available and widely utilised software platforms.

Structured Data / Microdata


Grant Event Details:
Name: SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces - EP/K040138/1
Start Date: 2013-04-09T00:00:00+00:00
End Date: 2016-04-08T00:00:00+00:00

Organization: University of Edinburgh

Description: Molecular dynamics simulations provide a powerful tool to study a wide range of chemical and biochemical systems. The simulations provide a movie of the atoms diffusing over time, from which important dynamic and thermodynamic properties may be calculated. ...