Gilabert JF - Search Results

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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. 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

Adaptive simulations, towards interactive protein-ligand modeling.

Lecina D, Gilabert JF, Guallar V. Lecina D, et al. Among authors: gilabert jf. Sci Rep. 2017 Aug 16;7(1):8466. doi: 10.1038/s41598-017-08445-5. Sci Rep. 2017. PMID: 28814780 Free PMC article.

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. 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

Mutations Suppressing the Lack of Prepilin Peptidase Provide Insights Into the Maturation of the Major Pilin Protein in Cyanobacteria.

Linhartová M, Skotnicová P, Hakkila K, Tichý M, Komenda J, Knoppová J, Gilabert JF, Guallar V, Tyystjärvi T, Sobotka R. Linhartová M, et al. Among authors: gilabert jf. Front Microbiol. 2021 Oct 12;12:756912. doi: 10.3389/fmicb.2021.756912. eCollection 2021. Front Microbiol. 2021. PMID: 34712217 Free PMC article.

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