Gracia Carmona O - Search Results

1

PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.

Gilabert JF, Grebner C, Soler D, Lecina D, Municoy M, Gracia Carmona O, Soliva R, Packer MJ, Hughes SJ, Tyrchan C, Hogner A, Guallar V. Gilabert JF, et al. Among authors: gracia carmona o. J Chem Theory Comput. 2019 Nov 12;15(11):6243-6253. doi: 10.1021/acs.jctc.9b00753. Epub 2019 Oct 17. J Chem Theory Comput. 2019. PMID: 31589430

2

Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models.

Gilabert JF, Gracia Carmona O, Hogner A, Guallar V. Gilabert JF, et al. Among authors: gracia carmona o. J Chem Inf Model. 2020 Nov 23;60(11):5529-5539. doi: 10.1021/acs.jcim.0c00406. Epub 2020 Jul 22. J Chem Inf Model. 2020. PMID: 32644807

3

Virus-like particle-mediated delivery of structure-selected neoantigens demonstrates immunogenicity and antitumoral activity in mice.

Barajas A, Amengual-Rigo P, Pons-Grífols A, Ortiz R, Gracia Carmona O, Urrea V, de la Iglesia N, Blanco-Heredia J, Anjos-Souza C, Varela I, Trinité B, Tarrés-Freixas F, Rovirosa C, Lepore R, Vázquez M, de Mattos-Arruda L, Valencia A, Clotet B, Aguilar-Gurrieri C, Guallar V, Carrillo J, Blanco J. Barajas A, et al. Among authors: gracia carmona o. J Transl Med. 2024 Jan 3;22(1):14. doi: 10.1186/s12967-023-04843-8. J Transl Med. 2024. PMID: 38172991 Free PMC article.

4

Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N-methyl-dopa and N-methyl-tyrosine.

Gracia Carmona O, Lahham M, Poliak P, Goj D, Frießer E, Wallner S, Macheroux P, Oostenbrink C. Gracia Carmona O, et al. J Mol Recognit. 2024 Mar;37(2):e3068. doi: 10.1002/jmr.3068. Epub 2023 Nov 15. J Mol Recognit. 2024. PMID: 37968575

5

Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling.

Gracia Carmona O, Oostenbrink C. Gracia Carmona O, et al. J Chem Theory Comput. 2023 Sep 26;19(18):6521-6531. doi: 10.1021/acs.jctc.3c00619. Epub 2023 Aug 30. J Chem Theory Comput. 2023. PMID: 37649349 Free PMC article.

6

Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules.

Gracia Carmona O, Gillhofer M, Tomasiak L, De Ruiter A, Oostenbrink C. Gracia Carmona O, et al. J Chem Theory Comput. 2023 Jun 13;19(11):3379-3390. doi: 10.1021/acs.jctc.3c00109. Epub 2023 May 11. J Chem Theory Comput. 2023. PMID: 37167545 Free PMC article.

7

Accelerated Enveloping Distribution Sampling (AEDS) Allows for Efficient Sampling of Orthogonal Degrees of Freedom.

Gracia Carmona O, Oostenbrink C. Gracia Carmona O, et al. J Chem Inf Model. 2023 Jan 9;63(1):197-207. doi: 10.1021/acs.jcim.2c01272. Epub 2022 Dec 13. J Chem Inf Model. 2023. PMID: 36512416 Free PMC article.

8

Mutations Increasing Cofactor Affinity, Improve Stability and Activity of a Baeyer-Villiger Monooxygenase.

Mansouri HR, Gracia Carmona O, Jodlbauer J, Schweiger L, Fink MJ, Breslmayr E, Laurent C, Feroz S, P Goncalves LC, Rial DV, Mihovilovic MD, Bommarius AS, Ludwig R, Oostenbrink C, Rudroff F. Mansouri HR, et al. Among authors: gracia carmona o. ACS Catal. 2022 Oct 7;12(19):11761-11766. doi: 10.1021/acscatal.2c03225. Epub 2022 Sep 13. ACS Catal. 2022. PMID: 36249873 Free PMC article.

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