Reactive Scattering Dynamics at the Gas-Liquid Interface: Bridging the Gap between the Gas-Phase and Solution
Lead Research Organisation:
University of Bristol
Department Name: Chemistry
Abstract
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People |
ORCID iD |
| David Ryan Glowacki (Principal Investigator) |
Publications
Amabilino S
(2020)
Training atomic neural networks using fragment-based data generated in virtual reality.
in The Journal of chemical physics
Amabilino S
(2019)
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality.
in The journal of physical chemistry. A
Amabilino S
(2019)
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality.
in The journal of physical chemistry. A
Bennie S
(2019)
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
in Journal of Chemical Education
Bennie SJ
(2017)
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies.
in The journal of physical chemistry letters
Douglas-Gallardo OA
(2020)
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
in Journal of computational chemistry
Gerrard W
(2020)
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy.
in Chemical science
O'Connor MB
(2019)
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.
in The Journal of chemical physics
| Description | Our research has lead to the discovery of an artificial intelligence method for: (1) accelerating molecular research workflows, including fitting potential energy surfaces for running molecular dynamics simulations, (2) calculating the accurate spectra (light-chemical interactions) of molecules in solution, and (3) enabling the efficient design of catalysts which are important for molecular design. This has wide-ranging implications for the study of molecular properties that can oftentimes be difficult to study experimentally. Our open source software framework enables chemists to perform real-time chemistry in an interactive and intuitive way, and in so doing accelerate research workflows. We have demonstrated that the intuitiveness of this technology can enable better learning outcomes in a higher education context. |
| Exploitation Route | This work has led to a research workflow which enables researchers to quickly and accurately fit reactive potential energy surfaces in high dimensions, which will have applications in a range of areas, including enzymatic catalysis - e.g., in the design of new pharmaceuticals and the development of new antibiotics, where accurate computational techniques are very important in screen drug candidates. It also may have application in synthetic biology where human designed enzymes can be used to replace environmentally costly industrial processes. Our work on excited state spectra in solution have gained interest from light matter chemists as a way to accurately understand their experimental findings, this work is currently being further by Prof Basile Curchod in Durham and though a PhD student on a separate grant with Dr Dave Glowacki. Our work in teaching may have an important impact on chemistry departments in higher education institutions as the Teaching Excellence Framework comes in as students seek better value from their courses and better learning outcomes. |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Environment,Pharmaceuticals and Medical Biotechnology,Other |
| Description | The real-time quantum chemistry applications which we have developed as a part of this project are being trialed within universities across the UK as a new way to carry out molecular research and to teach about chemistry and the molecular sciences. Since release of an open source framework for interactive molecular dynamics in virtual reality (iMD-VR), we have seen a number of collaborations emerge, both with institutions of higher education, and also with industry (e.g., BP). |
| First Year Of Impact | 2017 |
| Sector | Chemicals,Creative Economy,Education |
| Impact Types | Cultural,Societal,Economic |
| Description | BP innovation fellowship |
| Organisation | BP (British Petroleum) |
| Country | United Kingdom |
| Sector | Private |
| PI Contribution | Simon J Bennie, a PDRA employed on this grant, undertook a number of demonstrations for BP scientists & executives to demonstrate real-time zeolite simulations in our open-source VR-enabled interactive molecular dynamics framework. |
| Collaborator Contribution | As a result of Simon's demonstrations, BP took the decision to fund Simon on a year-long "BP innovation fellowship", and have also provided two accompanying PhD studentships to the University of Bristol. |
| Impact | As part of this fellowship, BP have committed to building a multi-person VR laboratory at their Naperville, IL research facility, to be undertaken sometime in 2019. |
| Start Year | 2019 |
| Title | A real-time engine for tight-binding density functional theory |
| Description | Developments in consumer gaming (e.g. general-purpose graphical processing units, or GP-GPUs) have played an important role in accelerating progress in scientific simulation and visualization. The "Nano Simbox" is a molecular research tool that exploits the latest in commodity virtual reality (VR), enabling a user to interactively steer real-time, research-grade biomolecular simulations run on a GPU-accelerated HPC back-end architecture. The specific output here is a set of fast software libraries that allow researchers to run quantum molecular dynamics simulations in real-time, for interactive chemical discovery. |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Impact | Trials of this software has been undertaken widely in schools across the UK by Interactive scientific, a Bristol-based software company. The idea is to investigate whether these engines can be used for new ways of teaching chemistry in schools, colleges, and universities. |
| URL | http://sc16.supercomputing.org/presentation/?id=emt114&sess=sess246 |
| Title | Narupa |
| Description | Narupa is an open-source framework for interactive molecular dynamics in virtual reality. |
| Type Of Technology | Software |
| Year Produced | 2018 |
| Open Source License? | Yes |
| Impact | Since the open-source release of this software: (1) BP has funded Dr. Simon Bennie to further develop the open-source project; (2) 6 universities across Europe are in the process of building a multi-person VR laboratory in order to replicate the Bristol lab |
| URL | https://irl.itch.io/narupaxr |
| Description | Kshitij, the annual technology symposium of IIT Kharagpur |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Undergraduate students |
| Results and Impact | Dr. Simon Bennie, a post-doc on the grant, attended "Kshitij", the annual technology symposium of IIT Kharagpur, which is the largest of its kind in Asia. Simon undertook a hardware/software demo of a framework that he has been developing which enables users to steer quantum chemistry simulations in real-time, for both educational and also research purposes. |
| Year(s) Of Engagement Activity | 2017 |
| URL | http://www.ktj.in/ |