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92 results

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Page 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.
Automated Adaptive Absolute Binding Free Energy Calculations.
Clark F, Robb GR, Cole DJ, Michel J. Clark F, et al. Among authors: michel j. J Chem Theory Comput. 2024 Sep 10;20(18):7806-28. doi: 10.1021/acs.jctc.4c00806. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39254715 Free PMC article.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: michel j. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, Fabritiis G, Markland TE. Eastman P, et al. Among authors: michel j. ArXiv [Preprint]. 2023 Nov 29:arXiv:2310.03121v2. ArXiv. 2023. Update in: J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. PMID: 37986730 Free PMC article. Updated. Preprint.
92 results