Julien Michel

University of Edinburgh, Edinburgh, Scotland, United Kingdom 
computational chemistry
"Julien Michel"
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Jonathan W. Essex grad student 2002-2006
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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
Granadino-Roldán JM, Mey ASJS, Pérez González JJ, et al. (2019) Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors. Plos One. 14: e0213217
De Simone A, Georgiou C, Ioannidis H, et al. (2019) A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chemical Science. 10: 542-547
Loeffler HH, Bosisio S, Duarte Ramos Matos G, et al. (2018) Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software. Journal of Chemical Theory and Computation
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