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Page 1
Discovering structure-property correlations: general discussion.
Anker AS, Aspuru-Guzik A, Ben Mahmoud C, Bennett S, Briling KR, Changiarath A, Chong S, Collins CM, Cooper AI, Crusius D, Darmawan KK, Das B, David N, Day GM, Deringer VL, Duarte F, Eardley-Brunt A, Evans ML, Evans R, Fairlamb I, Franklin BA, Frey J, Ganose AM, Goulding M, Hafizi R, Hakkennes M, Hickey N, James G, Jelfs KE, Kalikadien AV, Kapil V, Koczor-Benda Z, Krammer F, Kulik HJ, Kumar V, Kuttner C, Lam E, Lou Y, Mante E, Martin J, Mroz AM, Nematiaram T, Pare CWP, Patra S, Proudfoot J, Ruscic B, Ryder MR, Sakaushi K, Saßmannshausen J, Savoie BM, Schneider N, Schwaller P, Skjelstad BB, Sun W, Szczypiński FT, Torrisi S, Ueltzen K, Vishnoi S, Walsh A, Wang X, Wilson C, Wu R, Zeitler J. Anker AS, et al. Among authors: darmawan kk. Faraday Discuss. 2024 Dec 13. doi: 10.1039/d4fd90062f. Online ahead of print. Faraday Discuss. 2024. PMID: 39670482 No abstract available.
Discovering chemical structure: general discussion.
Aspuru-Guzik A, Bechtel T, Bernales V, Biggin PC, Bigi F, Borges I Jr, Briling KR, Cheung J, Collins CM, Darmawan KK, David N, Day GM, Deringer VL, Draxl C, Dyer M, Eardley-Brunt A, Evans R, Fairlamb I, Franklin BA, George J, Goulding M, Grundy J, Hafizi R, Hakkennes M, Hickey N, James G, Juraskova V, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lederbauer M, Lou Y, Mante E, Marsh L, Martin J, Middleton C, Nematiaram T, Pare CWP, Pasca B, Pickard CJ, Ruscic B, Ryder MR, Savoie BM, Sun W, Szczypiński FT, Taniguchi T, Torrisi S, Vishnoi S, Walsh A, Wang S. Aspuru-Guzik A, et al. Among authors: darmawan kk. Faraday Discuss. 2024 Dec 12. doi: 10.1039/d4fd90061h. Online ahead of print. Faraday Discuss. 2024. PMID: 39665275 No abstract available.
Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay.
Pitsillou E, Liang J, Karagiannis C, Ververis K, Darmawan KK, Ng K, Hung A, Karagiannis TC. Pitsillou E, et al. Among authors: darmawan kk. Comput Biol Chem. 2020 Dec;89:107408. doi: 10.1016/j.compbiolchem.2020.107408. Epub 2020 Oct 23. Comput Biol Chem. 2020. PMID: 33137690 Free PMC article.
Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex.
Liang J, Pitsillou E, Karagiannis C, Darmawan KK, Ng K, Hung A, Karagiannis TC. Liang J, et al. Among authors: darmawan kk. Comput Biol Chem. 2020 May 28;87:107292. doi: 10.1016/j.compbiolchem.2020.107292. Online ahead of print. Comput Biol Chem. 2020. PMID: 32485652 Free PMC article.