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Journal Articles
- 2020
[j2]Oscar A. Douglas-Gallardo
, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland, Esteban Vöhringer-Martinez:
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. J. Comput. Chem. 41(24): 2151-2157 (2020)- 2019
- [j1]Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland:
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. J. Chem. Inf. Model. 59(5): 2063-2078 (2019)
Conference and Workshop Papers
- 2023
- [c2]Simon J. Bennie, Martina Maritan, Jonathon Gast, Marc Loschen, Daniel Gruffat, Roberta Bartolotta, Sam Hessenauer, Edgardo Leija, Steve McCloskey:
A Virtual and Mixed Reality Platform for Molecular Design & Drug Discovery - Nanome Version 1.24. MolVA@EuroVis 2023: 1-8 - 2020
- [c1]Alexander D. Jamieson-Binnie, Michael B. O'Connor, Jonathan Barnoud, Mark D. Wonnacott, Simon J. Bennie, David R. Glowacki:
Narupa iMD: A VR-Enabled Multiplayer Framework for Streaming Interactive Molecular Simulations. SIGGRAPH Immersive Pavilion 2020: 13:1-13:2
Informal and Other Publications
- 2019
- [i2]Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie, Alain C. Vaucher, Markus Reiher, David R. Glowacki:
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality. CoRR abs/1901.05417 (2019) - [i1]Michael B. O'Connor, Simon J. Bennie, Helen M. Deeks, Alexander Jamieson-Binnie, Alex J. Jones, Robin J. Shannon, Rebecca Walters, Thomas J. Mitchell, Adrian J. Mulholland, David R. Glowacki:
An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding. CoRR abs/1902.01827 (2019)
Coauthor Index
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