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Mutations Suppressing the Lack of Prepilin Peptidase Provide Insights Into the Maturation of the Major Pilin Protein in Cyanobacteria.
Front Microbiol. 2021 Oct 12;12:756912. doi: 10.3389/fmicb.2021.756912. eCollection 2021.
Front Microbiol. 2021.
PMID: 34712217
Free PMC article.
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.
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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
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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
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