Michel J - Search Results

1

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.

Kuzmanic A, Bowman GR, Juarez-Jimenez J, Michel J, Gervasio FL. Kuzmanic A, et al. Among authors: michel j. Acc Chem Res. 2020 Mar 17;53(3):654-661. doi: 10.1021/acs.accounts.9b00613. Epub 2020 Mar 5. Acc Chem Res. 2020. PMID: 32134250 Free PMC article. Review.

2

Hit identification and binding mode predictions by rigorous free energy simulations.

Michel J, Essex JW. Michel J, et al. J Med Chem. 2008 Nov 13;51(21):6654-64. doi: 10.1021/jm800524s. Epub 2008 Oct 4. J Med Chem. 2008. PMID: 18834104 Free article.

3

Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

Michel J, Essex JW. Michel J, et al. J Comput Aided Mol Des. 2010 Aug;24(8):639-58. doi: 10.1007/s10822-010-9363-3. Epub 2010 May 28. J Comput Aided Mol Des. 2010. PMID: 20509041 Review.

4

A Collective Variable for the Rapid Exploration of Protein Druggability.

Cuchillo R, Pinto-Gil K, Michel J. Cuchillo R, et al. Among authors: michel j. J Chem Theory Comput. 2015 Mar 10;11(3):1292-307. doi: 10.1021/ct501072t. J Chem Theory Comput. 2015. PMID: 26579775

5

Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge.

Mey ASJS, Juárez-Jiménez J, Hennessy A, Michel J. Mey ASJS, et al. Among authors: michel j. Bioorg Med Chem. 2016 Oct 15;24(20):4890-4899. doi: 10.1016/j.bmc.2016.07.044. Epub 2016 Jul 21. Bioorg Med Chem. 2016. PMID: 27485604

6

Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.

Bosisio S, Mey ASJS, Michel J. Bosisio S, et al. Among authors: michel j. J Comput Aided Mol Des. 2017 Jan;31(1):61-70. doi: 10.1007/s10822-016-9933-0. Epub 2016 Aug 8. J Comput Aided Mol Des. 2017. PMID: 27503495

7

A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.

De Simone A, Georgiou C, Ioannidis H, Gupta AA, Juárez-Jiménez J, Doughty-Shenton D, Blackburn EA, Wear MA, Richards JP, Barlow PN, Carragher N, Walkinshaw MD, Hulme AN, Michel J. De Simone A, et al. Among authors: michel j. Chem Sci. 2018 Oct 23;10(2):542-547. doi: 10.1039/c8sc03831g. eCollection 2019 Jan 14. Chem Sci. 2018. PMID: 30746096 Free PMC article.

8

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes.

Juárez-Jiménez J, Tew P, O Connor M, Llabrés S, Sage R, Glowacki D, Michel J. Juárez-Jiménez J, et al. Among authors: michel j. J Chem Inf Model. 2020 Dec 28;60(12):6344-6354. doi: 10.1021/acs.jcim.0c00221. Epub 2020 Nov 12. J Chem Inf Model. 2020. PMID: 33180485

9

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations.

Nelson L, Bariami S, Ringrose C, Horton JT, Kurdekar V, Mey ASJS, Michel J, Cole DJ. Nelson L, et al. Among authors: michel j. J Chem Inf Model. 2021 May 24;61(5):2124-2130. doi: 10.1021/acs.jcim.1c00328. Epub 2021 Apr 22. J Chem Inf Model. 2021. PMID: 33886305

10

Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A.

Juárez-Jiménez J, Gupta AA, Karunanithy G, Mey ASJS, Georgiou C, Ioannidis H, De Simone A, Barlow PN, Hulme AN, Walkinshaw MD, Baldwin AJ, Michel J. Juárez-Jiménez J, et al. Among authors: michel j. Chem Sci. 2020 Jan 15;11(10):2670-2680. doi: 10.1039/c9sc04696h. Chem Sci. 2020. PMID: 34084326 Free PMC article.

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