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Ultrafast proton-coupled isomerization in the phototransformation of phytochrome.
Yang Y, Stensitzki T, Sauthof L, Schmidt A, Piwowarski P, Velazquez Escobar F, Michael N, Nguyen AD, Szczepek M, Brünig FN, Netz RR, Mroginski MA, Adam S, Bartl F, Schapiro I, Hildebrandt P, Scheerer P, Heyne K. Yang Y, et al. Among authors: schapiro i. Nat Chem. 2022 Jul;14(7):823-830. doi: 10.1038/s41557-022-00944-x. Epub 2022 May 16. Nat Chem. 2022. PMID: 35577919 Free PMC article.
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan… See abstract for full author list ➔ Li Manni G, et al. Among authors: schapiro i. J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22. J Chem Theory Comput. 2023. PMID: 37216210 Free PMC article.
Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome.
Kraskov A, Nguyen AD, Goerling J, Buhrke D, Velazquez Escobar F, Fernandez Lopez M, Michael N, Sauthof L, Schmidt A, Piwowarski P, Yang Y, Stensitzki T, Adam S, Bartl F, Schapiro I, Heyne K, Siebert F, Scheerer P, Mroginski MA, Hildebrandt P. Kraskov A, et al. Among authors: schapiro i. Biochemistry. 2020 Mar 10;59(9):1023-1037. doi: 10.1021/acs.biochem.0c00053. Epub 2020 Feb 28. Biochemistry. 2020. PMID: 32073262
Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Skopintsev P, Ehrenberg D, Weinert T, James D, Kar RK, Johnson PJM, Ozerov D, Furrer A, Martiel I, Dworkowski F, Nass K, Knopp G, Cirelli C, Arrell C, Gashi D, Mous S, Wranik M, Gruhl T, Kekilli D, Brünle S, Deupi X, Schertler GFX, Benoit RM, Panneels V, Nogly P, Schapiro I, Milne C, Heberle J, Standfuss J. Skopintsev P, et al. Among authors: schapiro i. Nature. 2020 Jul;583(7815):314-318. doi: 10.1038/s41586-020-2307-8. Epub 2020 May 20. Nature. 2020. PMID: 32499654
NeoR, a near-infrared absorbing rhodopsin.
Broser M, Spreen A, Konold PE, Schiewer E, Adam S, Borin V, Schapiro I, Seifert R, Kennis JTM, Bernal Sierra YA, Hegemann P. Broser M, et al. Among authors: schapiro i. Nat Commun. 2020 Nov 10;11(1):5682. doi: 10.1038/s41467-020-19375-8. Nat Commun. 2020. PMID: 33173168 Free PMC article.
94 results