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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
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
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2.
Santos LH, Kronenberger T, Almeida RG, Silva EB, Rocha REO, Oliveira JC, Barreto LV, Skinner D, Fajtová P, Giardini MA, Woodworth B, Bardine C, Lourenço AL, Craik CS, Poso A, Podust LM, McKerrow JH, Siqueira-Neto JL, O'Donoghue AJ, da Silva Júnior EN, Ferreira RS. Santos LH, et al. Among authors: rocha reo. J Chem Inf Model. 2022 Dec 26;62(24):6553-6573. doi: 10.1021/acs.jcim.2c00693. Epub 2022 Aug 12. J Chem Inf Model. 2022. PMID: 35960688
Structure-based identification of naphthoquinones and derivatives as novel inhibitors of main protease Mpro and papain-like protease PLpro of SARS-CoV-2.
Santos LH, Kronenberger T, Almeida RG, Silva EB, Rocha REO, Oliveira JC, Barreto LV, Skinner D, Fajtová P, Giardini MA, Woodworth B, Bardine C, Lourenço AL, Craik CS, Poso A, Podust LM, McKerrow JH, Siqueira-Neto JL, O'Donoghue AJ, da Silva Júnior EN, Ferreira RS. Santos LH, et al. Among authors: rocha reo. bioRxiv [Preprint]. 2022 Jan 5:2022.01.05.475095. doi: 10.1101/2022.01.05.475095. bioRxiv. 2022. PMID: 35018373 Free PMC article. Updated. Preprint.
15 results