Julien Michel
Affiliations: | University of Edinburgh, Edinburgh, Scotland, United Kingdom |
Area:
computational chemistryGoogle:
"Julien Michel"Mean distance: 9.26 | S | N | B | C | P |
Children
Sign in to add trainee| Adele Hardie | grad student | 2020- | Edinburgh |
| Finlay Clark | grad student | 2021- | Edinburgh |
| Anna Herz | grad student | 2021- | Edinburgh |
| Evangelia Notari | grad student | 2021- | Edinburgh |
| Audrius Kalpokas | grad student | 2022- | Edinburgh |
| Chenfeng Zhang | grad student | 2023- | Edinburgh |
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Publications
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| Herz AM, Kellici T, Morao I, et al. (2023) Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities. Methods in Molecular Biology (Clifton, N.J.). 2716: 241-264 |
| Hardie A, Cossins BP, Lovera S, et al. (2023) Deconstructing allostery by computational assessment of the binding determinants of allosteric PTP1B modulators. Communications Chemistry. 6: 125 |
| Clark F, Robb G, Cole DJ, et al. (2023) Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations. Journal of Chemical Theory and Computation |
| Nelson L, Bariami S, Ringrose C, et al. (2021) Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. Journal of Chemical Information and Modeling |
| Mey ASJS, Allen BK, Macdonald HEB, et al. (2020) Best Practices for Alchemical Free Energy Calculations [Article v1.0]. Living Journal of Computational Molecular Science. 2 |
| Scheen J, Wu W, Mey ASJS, et al. (2020) A hybrid Alchemical Free Energy/Machine Learning Methodology for the Computation of Hydration Free Energies. Journal of Chemical Information and Modeling |
| Kuhn M, Firth-Clark S, Tosco P, et al. (2020) Assessment of Binding Affinity via Alchemical Free-Energy Calculations. Journal of Chemical Information and Modeling |
| Kuzmanic A, Bowman GR, Juarez-Jimenez J, et al. (2020) Investigating Cryptic Binding Sites by Molecular Dynamics Simulations. Accounts of Chemical Research |
| Rizzi A, Jensen T, Slochower DR, et al. (2020) The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design |
| Juárez-Jiménez J, Gupta AA, Karunanithy G, et al. (2020) Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A Chemical Science. 11: 2670-2680 |