Sharing best practice in computational chemistry software development - a transatlantic alliance
Lead Research Organisation:
University of Nottingham
Department Name: Sch of Pharmacy
Abstract
It remains a thorny question as to how we, in the UK, can best support the development of internationally competitive software in the chemical sciences, and the people who work in this area. In the US, a group of leading computational scientists and software engineers (Vijay Pande, Teresa Head-Gordon, Cecilia Clementi, and Shantenu Jha), have been charged, as part of an NSF-S2I2 program, to run a series of workshops for the conceptualization of a new Software Institute, focused on molecular simulations in chemistry, biochemistry, and materials.
The organisers would like to take this opportunity to engage with UK-based researchers in the same communities, and develop a transatlantic network to develop and promote best practice in this area. Though the UK situation is distinct, and our priorities and methods of support and development may be different, it is important that we remain well informed and very visible in an international context.
This travel grant will enable representatives of EPSRC funded activities most closely involved with this issue (leaders of Collaborative Computational Projects, of UK-US collaborative software development activities, and of relevant Centres for Doctoral Training) to meet with US research leaders around a series of workshops that are being run to develop the case for setting up (in the US) a specialised Software Institute.
As a result of these activities we will have clear, up-to-date information on developing trends in this area, good links to key opinion formers in the US, and a large amount of quantitative and qualitative data on which well-founded decisions can be made as to how Software Development can best be supported in the UK.
The organisers would like to take this opportunity to engage with UK-based researchers in the same communities, and develop a transatlantic network to develop and promote best practice in this area. Though the UK situation is distinct, and our priorities and methods of support and development may be different, it is important that we remain well informed and very visible in an international context.
This travel grant will enable representatives of EPSRC funded activities most closely involved with this issue (leaders of Collaborative Computational Projects, of UK-US collaborative software development activities, and of relevant Centres for Doctoral Training) to meet with US research leaders around a series of workshops that are being run to develop the case for setting up (in the US) a specialised Software Institute.
As a result of these activities we will have clear, up-to-date information on developing trends in this area, good links to key opinion formers in the US, and a large amount of quantitative and qualitative data on which well-founded decisions can be made as to how Software Development can best be supported in the UK.
Planned Impact
In addition to the academic beneficiaries, outlined above, this project will benefit those working in the UK Research Councils to develop policy for the development of software, and of those that write it. This will include the strengths and weaknesses of alternative models for software development (distributed, centralised, embedded, distinct, subject-specific, generic, etc.) software maintenance (licensing, income generation, open versus closed development) and approaches to the development and sustenance of a critical mass of expert programmers who combine professional-standard programming skills with scientific domain knowledge.
Organisations
Description | The purpose of this grant was not to do research, but to allow UK scientists to play a role in the development of a US initiative to support software development in the Chemical Sciences. This raised the profile of UK research in this area, and helped to ensure that the shape of the organisation that was subsequently set up in the US (called the Molecular Sciences Software Institute) could be beneficial to future UK research as well. |
Exploitation Route | The way in which MOLSSI works to develop the best software, and best trained computational scientists, is something we can draw on as we develop the UK's strategy in this area. |
Sectors | Agriculture, Food and Drink,Chemicals,Digital/Communication/Information Technologies (including Software),Education,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Description | This grant permitted an extended dialogue between UK and US researchers regarding the best ways to support the development of software for the chemical sciences, and contributed to shaping the successful grant application of our colleagues in the US to the NSF for a Software Development Institute. |
First Year Of Impact | 2015 |
Sector | Chemicals,Education,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Policy & public services |
Description | EPSRC Flagship Software |
Amount | £523,963 (GBP) |
Funding ID | EP/P022138/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 05/2017 |
End | 11/2019 |
Description | EPSRC Project Grant |
Amount | £293,994 (GBP) |
Funding ID | EP/P011993/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 04/2017 |
End | 04/2020 |
Description | CECAM workshop Juelich |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | An extended (two week), hands-on international workshop for early-career researchers to increase their understanding of, and promote their engagement with the latests developments in software for bimolecular simulation. There were 91 attendees from across Europe and the US. |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.cecam.org/workshop-1214.html |