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Page 1
AI is a viable alternative to high throughput screening: a 318-target study.
Sci Rep. 2024 Apr 2;14(1):7526. doi: 10.1038/s41598-024-54655-z.
Sci Rep. 2024.
PMID: 38565852
Free PMC article.
Discovery and structural optimization of a new series of N-acyl-2-aminobenzothiazole as inhibitors of Zika virus.
Dias RFC, Ribeiro BMRM, Cassani NM, Farago DN, Antoniucci GA, de Oliveira Rocha RE, de Oliveira Souza F, Pilau EJ, Jardim ACG, Ferreira RS, de Oliveira Rezende Júnior C.
Dias RFC, et al. Among authors: de oliveira rocha re.
Bioorg Med Chem. 2023 Nov 15;95:117488. doi: 10.1016/j.bmc.2023.117488. Epub 2023 Oct 5.
Bioorg Med Chem. 2023.
PMID: 37812885
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Thermostabilizing mechanisms of canonical single amino acid substitutions at a GH1 β-glucosidase probed by multiple MD and computational approaches.
Rocha REO, Mariano DCB, Almeida TS, CorrêaCosta LS, Fischer PHC, Santos LH, Caffarena ER, da Silveira CH, Lamp LM, Fernandez-Quintero ML, Liedl KR, de Melo-Minardi RC, de Lima LHF.
Rocha REO, et al.
Proteins. 2023 Feb;91(2):218-236. doi: 10.1002/prot.26424. Epub 2022 Oct 10.
Proteins. 2023.
PMID: 36114781
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Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach.
Serafim MSM, Kronenberger T, Rocha REO, Rosa ADRA, Mello TLG, Poso A, Ferreira RS, Abrahão JS, Kroon EG, Mota BEF, Maltarollo VG.
Serafim MSM, et al. Among authors: rocha reo.
J Chem Inf Model. 2024 Jan 22;64(2):393-411. doi: 10.1021/acs.jcim.3c01505. Epub 2024 Jan 9.
J Chem Inf Model. 2024.
PMID: 38194508
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Conformational flexibility correlates with glucose tolerance for point mutations in β-glucosidases - a computational study.
Lima LHF, Fernandez-Quintéro ML, Rocha REO, Mariano DCB, de Melo-Minardi RC, Liedl KR.
Lima LHF, et al. Among authors: rocha reo.
J Biomol Struct Dyn. 2021 Mar;39(5):1621-1634. doi: 10.1080/07391102.2020.1734484. Epub 2020 Mar 10.
J Biomol Struct Dyn. 2021.
PMID: 32107974
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Glycosylation and charge distribution orchestrates the conformational ensembles of a biotechnologically promissory phytase in different pHs - a computational study.
De Souza TPP, Cantão LXS, Rodrigues MQRB, Gonçalves DB, Nagem RAP, Rocha REO, Godoi RR, Lima WJN, Galdino AS, Minardi RCM, Lima LHF.
De Souza TPP, et al. Among authors: rocha reo.
J Biomol Struct Dyn. 2023 Jun 16:1-12. doi: 10.1080/07391102.2023.2223685. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37325852
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Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases.
Costa LSC, Mariano DCB, Rocha REO, Kraml J, Silveira CHD, Liedl KR, de Melo-Minardi RC, Lima LHF.
Costa LSC, et al. Among authors: rocha reo.
Molecules. 2019 Sep 4;24(18):3215. doi: 10.3390/molecules24183215.
Molecules. 2019.
PMID: 31487855
Free PMC article.
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