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AmberTools.
Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: machado mr. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.
Fighting viruses with computers, right now.
Machado MR, Pantano S. Machado MR, et al. Curr Opin Virol. 2021 Jun;48:91-99. doi: 10.1016/j.coviro.2021.04.004. Epub 2021 May 8. Curr Opin Virol. 2021. PMID: 33975154 Review.
Nitro-fatty acids as activators of hSIRT6 deacetylase activity.
Carreño M, Bresque M, Machado MR, Santos L, Durán R, Vitturi DA, Escande C, Denicola A. Carreño M, et al. Among authors: machado mr. J Biol Chem. 2020 Dec 25;295(52):18355-18366. doi: 10.1074/jbc.RA120.014883. Epub 2020 Oct 29. J Biol Chem. 2020. PMID: 33122195 Free PMC article.
The SIRAH 2.0 Force Field: Altius, Fortius, Citius.
Machado MR, Barrera EE, Klein F, Sóñora M, Silva S, Pantano S. Machado MR, et al. J Chem Theory Comput. 2019 Apr 9;15(4):2719-2733. doi: 10.1021/acs.jctc.9b00006. Epub 2019 Mar 13. J Chem Theory Comput. 2019. PMID: 30810317
CUTie2: The Attack of the Cyclic Nucleotide Sensor Clones.
Klein F, Sardi F, Machado MR, Ortega C, Comini MA, Pantano S. Klein F, et al. Among authors: machado mr. Front Mol Biosci. 2021 Mar 11;8:629773. doi: 10.3389/fmolb.2021.629773. eCollection 2021. Front Mol Biosci. 2021. PMID: 33778003 Free PMC article.
Thiol-based chemical probes exhibit antiviral activity against SARS-CoV-2 via allosteric disulfide disruption in the spike glycoprotein.
Shi Y, Zeida A, Edwards CE, Mallory ML, Sastre S, Machado MR, Pickles RJ, Fu L, Liu K, Yang J, Baric RS, Boucher RC, Radi R, Carroll KS. Shi Y, et al. Among authors: machado mr. Proc Natl Acad Sci U S A. 2022 Feb 8;119(6):e2120419119. doi: 10.1073/pnas.2120419119. Proc Natl Acad Sci U S A. 2022. PMID: 35074895 Free PMC article.
23 results