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GPCRmd uncovers the dynamics of the 3D-GPCRome.
Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, Filipek S, Filizola M, Gómez-Tamayo JC, Gonzalez A, Gutiérrez-de-Terán H, Jiménez-Rosés M, Jespers W, Kapla J, Khelashvili G, Kolb P, Latek D, Marti-Solano M, Matricon P, Matsoukas MT, Miszta P, Olivella M, Perez-Benito L, Provasi D, Ríos S, R Torrecillas I, Sallander J, Sztyler A, Vasile S, Weinstein H, Zachariae U, Hildebrand PW, De Fabritiis G, Sanz F, Gloriam DE, Cordomi A, Guixà-González R, Selent J. Rodríguez-Espigares I, et al. Among authors: jimenez roses m. Nat Methods. 2020 Aug;17(8):777-787. doi: 10.1038/s41592-020-0884-y. Epub 2020 Jul 13. Nat Methods. 2020. PMID: 32661425
Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome.
Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, Filipek S, Filizola M, Gómez-Tamayo JC, Gonzalez A, Gutiérrez-de-Terán H, Jiménez-Rosés M, Jespers W, Kapla J, Khelashvili G, Kolb P, Latek D, Marti-Solano M, Matricon P, Matsoukas MT, Miszta P, Olivella M, Perez-Benito L, Provasi D, Ríos S, R Torrecillas I, Sallander J, Sztyler A, Vasile S, Weinstein H, Zachariae U, Hildebrand PW, De Fabritiis G, Sanz F, Gloriam DE, Cordomi A, Guixà-González R, Selent J. Rodríguez-Espigares I, et al. Among authors: jimenez roses m. Nat Methods. 2020 Aug;17(8):861-862. doi: 10.1038/s41592-020-0928-3. Nat Methods. 2020. PMID: 32704182
Predicting Activity Cliffs with Free-Energy Perturbation.
Pérez-Benito L, Casajuana-Martin N, Jiménez-Rosés M, van Vlijmen H, Tresadern G. Pérez-Benito L, et al. Among authors: jimenez roses m. J Chem Theory Comput. 2019 Mar 12;15(3):1884-1895. doi: 10.1021/acs.jctc.8b01290. Epub 2019 Mar 1. J Chem Theory Comput. 2019. PMID: 30776226
Combined docking and machine learning identify key molecular determinants of ligand pharmacological activity on β2 adrenoceptor.
Jiménez-Rosés M, Morgan BA, Jimenez Sigstad M, Tran TDZ, Srivastava R, Bunsuz A, Borrega-Román L, Hompluem P, Cullum SA, Harwood CR, Koers EJ, Sykes DA, Styles IB, Veprintsev DB. Jiménez-Rosés M, et al. Pharmacol Res Perspect. 2022 Oct;10(5):e00994. doi: 10.1002/prp2.994. Pharmacol Res Perspect. 2022. PMID: 36029004 Free PMC article.
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