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Using Accelerated Molecular Dynamics Simulation to elucidate the effects of the T198F mutation on the molecular flexibility of the West Nile virus envelope protein.
Sci Rep. 2020 Jun 15;10(1):9625. doi: 10.1038/s41598-020-66344-8.
Sci Rep. 2020.
PMID: 32541675
Free PMC article.
Molecular description of α-keto-based inhibitors of cruzain with activity against Chagas disease combining 3D-QSAR studies and molecular dynamics.
Saraiva ÁPB, Miranda RM, Valente RPP, Araújo JO, Souza RNB, Costa CHS, Oliveira ARS, Almeida MO, Figueiredo AF, Ferreira JEV, Alves CN, Honorio KM.
Saraiva ÁPB, et al. Among authors: ferreira jev.
Chem Biol Drug Des. 2018 Aug;92(2):1475-1487. doi: 10.1111/cbdd.13313. Epub 2018 May 18.
Chem Biol Drug Des. 2018.
PMID: 29682904
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Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.
de Lira FA, Farias Mde S, de Figueiredo AF, Gil Fdos S, dos Santos MA, Malheiros BV, Ferreira JE, Pinheiro JC, Treu-Filho O, Kondo RT.
de Lira FA, et al.
J Mol Model. 2011 Jul;17(7):1621-4. doi: 10.1007/s00894-010-0797-2. Epub 2010 Oct 16.
J Mol Model. 2011.
PMID: 20953649
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