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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: blanco gonzalez a. 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.
On the fluorescence enhancement of arch neuronal optogenetic reporters.
Barneschi L, Marsili E, Pedraza-González L, Padula D, De Vico L, Kaliakin D, Blanco-González A, Ferré N, Huix-Rotllant M, Filatov M, Olivucci M. Barneschi L, et al. Among authors: blanco gonzalez a. Nat Commun. 2022 Oct 28;13(1):6432. doi: 10.1038/s41467-022-33993-4. Nat Commun. 2022. PMID: 36307417 Free PMC article.
Towards the engineering of a photon-only two-stroke rotary molecular motor.
Filatov Gulak M, Paolino M, Pierron R, Cappelli A, Giorgi G, Léonard J, Huix-Rotllant M, Ferré N, Yang X, Kaliakin D, Blanco-González A, Olivucci M. Filatov Gulak M, et al. Among authors: blanco gonzalez a. Nat Commun. 2022 Oct 28;13(1):6433. doi: 10.1038/s41467-022-33695-x. Nat Commun. 2022. PMID: 36307476 Free PMC article.
Author Correction: Towards the engineering of a photon-only two-stroke rotary molecular motor.
Filatov Gulak M, Paolino M, Pierron R, Cappelli A, Giorgi G, Léonard J, Huix-Rotllant M, Ferré N, Yang X, Kaliakin D, Blanco-González A, Olivucci M. Filatov Gulak M, et al. Among authors: blanco gonzalez a. Nat Commun. 2022 Dec 7;13(1):7541. doi: 10.1038/s41467-022-35006-w. Nat Commun. 2022. PMID: 36476995 Free PMC article. No abstract available.
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies.
Blanco-González A, Cabezón A, Seco-González A, Conde-Torres D, Antelo-Riveiro P, Piñeiro Á, Garcia-Fandino R. Blanco-González A, et al. Pharmaceuticals (Basel). 2023 Jun 18;16(6):891. doi: 10.3390/ph16060891. Pharmaceuticals (Basel). 2023. PMID: 37375838 Free PMC article. Review.
26 results