Fingerprint
- 1 Similar Profiles
Collaborations and top research areas from the last five years
-
Conformational isomerism tunes barocaloric potential of MIL-53(Ga)-fum frameworks
Hong, C. C., Leung, W. L. W., Wilson, C., Liddle, M. J., Forgan, R. S., Levinsky, J. J. B., Mey, A. S. J. S. & Hobday, C. L., 17 Mar 2026, (E-pub ahead of print) In: Journal of Materials Chemistry A.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Learning Binding Affinities via Fine-Tuning of Protein and Ligand Language Models
Gorantla, R., Gema, A. P., Yang, I. X., Serrano-Morrás, Á., Suutari, B., Juárez-Jiménez, J. & Mey, A. S. J. S., 31 Oct 2025, (E-pub ahead of print) In: Journal of Chemical Information and Modeling. 65, 22, p. 12279-12291 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning
Scherlo, M., Phillips, D., Künne, R., Ippoliti, E., Gerwert, K., Kötting, C., Carloni, P., Mey, A. S. J. S. & Rudack, T., 29 Oct 2025, (E-pub ahead of print) In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 129, 45, p. 11652-11665Research output: Contribution to journal › Article › peer-review
Open AccessFile -
A course on the setup, running, and analysis of biomolecular simulations
Degiacomi, M. T., Gowers, R. J., Matta, M. & Mey, A. S. J. S., 4 May 2025, In: Journal of Open Source Education. 8, 87, p. 1-4 4 p., 265.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors
Güven, J. J., Hanževački, M., Kalita, P., Mulholland, A. J. & Mey, A. S. J. S., 5 Dec 2024, (E-pub ahead of print) In: Journal of Physical Chemistry B. 128, 50, p. 12416-12424 9 p.Research output: Contribution to journal › Article › peer-review
Open Access
Projects
- 9 Finished
-
AI-Driven Discovery of Novel NLRP3 Inhibitors Using Reinvent4
Mey, A. (Principal Investigator)
1/07/25 → 31/08/25
Project: Research
-
EPSRC IAA PV085 Testing quantum machine learning approaches for genomic assembly of coronaviruses
Brown, O. (Principal Investigator), Mey, A. (Co-investigator) & Sindt, J. (Co-investigator)
Engineering and Physical Sciences Research Council
1/09/23 → 31/03/24
Project: Research
-
Establishing the Accessible Computational Regimes for Biomolecular Simulations at Exascale
Michel, J. (Principal Investigator), Marenduzzo, D. (Co-investigator) & Mey, A. (Co-investigator)
1/06/23 → 30/11/24
Project: Research
-
-
Computing at the exascale: Drawing a computational map of metallo β-lactamases
Mey, A. (Principal Investigator)
1/02/22 → 31/01/23
Project: Research
Datasets
-
[CODE] BioSimSpace: An interoperable Python framework for biomolecular simulation
Hedges, L. O. (Creator), Mey, A. S. J. S. (Creator), Laughton, C. A. (Creator), Gervasio, F. L. (Creator), Mulholland, A. J. (Creator), Woods, C. J. (Creator) & Michel, J. (Creator), Zenodo, 22 Nov 2019
DOI: 10.5281/zenodo.3551030, https://github.com/michellab/BioSimSpace/releases/tag/2019.3.0
Dataset
-
A course on the setup, running, and analysis of biomolecular simulations
Degiacomi, M. (Creator), Gowers, R. (Creator), Matta, M. (Creator) & Mey, A. S. J. S. (Creator), Zenodo, 29 Jan 2025
DOI: 10.5281/zenodo.14767013, https://github.com/CCPBioSim/BioSim-analysis-workshop
Dataset