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EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.
J Phys Chem A. 2024 May 8. doi: 10.1021/acs.jpca.4c01287. Online ahead of print.
J Phys Chem A. 2024.
PMID: 38717302
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Boby ML, Fearon D, Ferla M, Filep M, Koekemoer L, Robinson MC; COVID Moonshot Consortium‡; Chodera JD, Lee AA, London N, von Delft A, von Delft F, Achdout H, Aimon A, Alonzi DS, Arbon R, Aschenbrenner JC, Balcomb BH, Bar-David E, Barr H, Ben-Shmuel A, Bennett J, Bilenko VA, Borden B, Boulet P, Bowman GR, Brewitz L, Brun J, Bvnbs S, Calmiano M, Carbery A, Carney DW, Cattermole E, Chang E, Chernyshenko E, Clyde A, Coffland JE, Cohen G, Cole JC, Contini A, Cox L, Croll TI, Cvitkovic M, De Jonghe S, Dias A, Donckers K, Dotson DL, Douangamath A, Duberstein S, Dudgeon T, Dunnett LE, Eastman P, Erez N, Eyermann CJ, Fairhead M, Fate G, Fedorov O, Fernandes RS, Ferrins L, Foster R, Foster H, Fraisse L, Gabizon R, García-Sastre A, Gawriljuk VO, Gehrtz P, Gileadi C, Giroud C, Glass WG, Glen RC, Glinert I, Godoy AS, Gorichko M, Gorrie-Stone T, Griffen EJ, Haneef A, Hassell Hart S, Heer J, Henry M, Hill M, Horrell S, Huang QYJ, Huliak VD, Hurley MFD, Israely T, Jajack A, Jansen J, Jnoff E, Jochmans D, John T, Kaminow B, Kang L, Kantsadi AL, Kenny PW, Kiappes JL, Kinakh SO, Kovar B, Krojer T, La VNT, Laghnimi-Hahn S, Lefker BA, Levy H, Lithgo RM, Logvinenko IG, Lukacik P, Macdonald HB, MacLean …
See abstract for full author list ➔
Boby ML, et al. Among authors: scheen j.
Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10.
Science. 2023.
PMID: 37943932
Free PMC article.
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Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies.
Scheen J, Wu W, Mey ASJS, Tosco P, Mackey M, Michel J.
Scheen J, et al.
J Chem Inf Model. 2020 Nov 23;60(11):5331-5339. doi: 10.1021/acs.jcim.0c00600. Epub 2020 Aug 4.
J Chem Inf Model. 2020.
PMID: 32639733
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Best Practices for Alchemical Free Energy Calculations [Article v1.0].
Mey ASJS, Allen BK, Macdonald HEB, Chodera JD, Hahn DF, Kuhn M, Michel J, Mobley DL, Naden LN, Prasad S, Rizzi A, Scheen J, Shirts MR, Tresadern G, Xu H.
Mey ASJS, et al. Among authors: scheen j.
Living J Comput Mol Sci. 2020;2(1):18378. doi: 10.33011/livecoms.2.1.18378.
Living J Comput Mol Sci. 2020.
PMID: 34458687
Free PMC article.
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Degradation of short-chain alkyl- and alkanolamines by TiO2- and Pt/TiO2-assisted photocatalysis.
Klare M, Scheen J, Vogelsang K, Jacobs H, Broekaert JA.
Klare M, et al. Among authors: scheen j.
Chemosphere. 2000 Aug;41(3):353-62. doi: 10.1016/s0045-6535(99)00447-6.
Chemosphere. 2000.
PMID: 11057597
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