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Page 1
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
Li F, Ackloo S, Arrowsmith CH, Ban F, Barden CJ, Beck H, Beránek J, Berenger F, Bolotokova A, Bret G, Breznik M, Carosati E, Chau I, Chen Y, Cherkasov A, Corte DD, Denzinger K, Dong A, Draga S, Dunn I, Edfeldt K, Edwards A, Eguida M, Eisenhuth P, Friedrich L, Fuerll A, Gardiner SS, Gentile F, Ghiabi P, Gibson E, Glavatskikh M, Gorgulla C, Guenther J, Gunnarsson A, Gusev F, Gutkin E, Halabelian L, Harding RJ, Hillisch A, Hoffer L, Hogner A, Houliston S, Irwin JJ, Isayev O, Ivanova A, Jacquemard C, Jarrett AJ, Jensen JH, Kireev D, Kleber J, Koby SB, Koes D, Kumar A, Kurnikova MG, Kutlushina A, Lessel U, Liessmann F, Liu S, Lu W, Meiler J, Mettu A, Minibaeva G, Moretti R, Morris CJ, Narangoda C, Noonan T, Obendorf L, Pach S, Pandit A, Perveen S, Poda G, Polishchuk P, Puls K, Pütter V, Rognan D, Roskams-Edris D, Schindler C, Sindt F, Spiwok V, Steinmann C, Stevens RL, Talagayev V, Tingey D, Vu O, Walters WP, Wang X, Wang Z, Wolber G, Wolf CA, Wortmann L, Zeng H, Zepeda CA, Zhang KYJ, Zhang J, Zheng S, Schapira M. Li F, et al. Among authors: kurnikova mg. J Chem Inf Model. 2024 Nov 5. doi: 10.1021/acs.jcim.4c01267. Online ahead of print. J Chem Inf Model. 2024. PMID: 39499532
Kainate receptor channel opening and gating mechanism.
Gangwar SP, Yelshanskaya MV, Nadezhdin KD, Yen LY, Newton TP, Aktolun M, Kurnikova MG, Sobolevsky AI. Gangwar SP, et al. Among authors: kurnikova mg. Nature. 2024 Jun;630(8017):762-768. doi: 10.1038/s41586-024-07475-0. Epub 2024 May 22. Nature. 2024. PMID: 38778115 Free PMC article.
Structural basis of selective TRPM7 inhibition by the anticancer agent CCT128930.
Nadezhdin KD, Correia L, Shalygin A, Aktolun M, Neuberger A, Gudermann T, Kurnikova MG, Chubanov V, Sobolevsky AI. Nadezhdin KD, et al. Among authors: kurnikova mg. Cell Rep. 2024 Apr 23;43(4):114108. doi: 10.1016/j.celrep.2024.114108. Epub 2024 Apr 12. Cell Rep. 2024. PMID: 38615321 Free PMC article.
Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.
Illarionov A, Sakipov S, Pereyaslavets L, Kurnikov IV, Kamath G, Butin O, Voronina E, Ivahnenko I, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Cherniavskyi YK, Lock C, Greenslade S, Sankaranarayanan SK, Kurnikova MG, Potoff J, Kornberg RD, Levitt M, Fain B. Illarionov A, et al. Among authors: kurnikova mg. J Am Chem Soc. 2023 Nov 1;145(43):23620-23629. doi: 10.1021/jacs.3c07628. Epub 2023 Oct 19. J Am Chem Soc. 2023. PMID: 37856313 Free PMC article.
A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann… See abstract for full author list ➔ Schimunek J, et al. Among authors: kurnikova mg. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free PMC article.
Structural mechanisms of TRPM7 activation and inhibition.
Nadezhdin KD, Correia L, Narangoda C, Patel DS, Neuberger A, Gudermann T, Kurnikova MG, Chubanov V, Sobolevsky AI. Nadezhdin KD, et al. Among authors: kurnikova mg. Nat Commun. 2023 May 8;14(1):2639. doi: 10.1038/s41467-023-38362-3. Nat Commun. 2023. PMID: 37156763 Free PMC article.
Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.
Nawrocki G, Leontyev I, Sakipov S, Darkhovskiy M, Kurnikov I, Pereyaslavets L, Kamath G, Voronina E, Butin O, Illarionov A, Olevanov M, Kostikov A, Ivahnenko I, Patel DS, Sankaranarayanan SKRS, Kurnikova MG, Lock C, Crooks GE, Levitt M, Kornberg RD, Fain B. Nawrocki G, et al. Among authors: kurnikova mg. J Chem Theory Comput. 2022 Dec 13;18(12):7751-7763. doi: 10.1021/acs.jctc.2c00930. Epub 2022 Dec 2. J Chem Theory Comput. 2022. PMID: 36459593 Free PMC article.
38 results