Search Results - "de Carvalho Pougy, Karina"

Molecular modeling of indazole-3-carboxylic acid and its metal complexes (Zn, Ni, Co, Fe and Mn) as NO synthase inhibitors: DFT calculations, docking studies and molecular dynamics simulations by Uelisson da Silva, Talis, Tomaz da Silva, Everton, de Carvalho Pougy, Karina, Henrique da Silva Lima, Camilo, de Paula Machado, Sérgio

“…[Display omitted] •HL and their M-complexes were investigated by means of molecular modelling.•The M-OH2 bond obtained showed good agreement with biological…”
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A DFT study of cis-[Ru(NO)(NO2)bpy(dye)2]n+ complexes as NO donors by da Silva, Everton Tomaz, da Silva, Talis Uelisson, de Carvalho Pougy, Karina, da Silveira, Renata Bortoleto, da Silva, Roberto Santana, Machado, Sérgio de Paula

“…[Display omitted] •A new complex, cis-[Ru(NO)(NO2)bpy(AO)2](PF6)2, was synthesized and characterized.•NO release from ruthenium-nitrosyl complexes with dye…”
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Development of parameters compatible with the CHARMM36 force field for [Fe4S4]2+ clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019 by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, Albuquerque, Magaly Girão, da Silva Lima, Camilo Henrique, Machado, Sérgio de Paula

“…DFT calculations were used to obtain parameters compatible with the CHARMM36 force field for iron-sulfur clusters (Fe-S) of the type [Fe 4 S 4 ] 2+ that are…”
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Electronic investigation of the effect of substituents on the SOD mimic activity of copper (II) complexes with 8-hydroxyquinoline-derived ligands by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, da Silva, Everton Tomaz, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…Density functional theory (DFT) calculations were used to study the superoxide dismutase (SOD) mimic activity of two Cu2+ complexes with ligands derived from…”
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Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5'-phosphosufate reductase by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, Albuquerque, Magaly Girão, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…Molecular dynamics (MD) simulations were used to evaluate some chelating agents as potential candidates to inhibitors for dissimilatory…”
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USO DA TEORIA DO FUNCIONAL DE DENSIDADE NA ANÁLISE DE SPIN CROSSOVER EM AULAS DE QUÍMICA INORGÂNICA by Pougy, Karina, Machado, Sérgio

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A DFT study of cis-[Ru(NO)(NO2)bpy(dye)2]+ complexes as NO donors by da Silva, Everton Tomaz, da Silva, Talis Uelisson, de Carvalho Pougy, Karina, da Silveira, Renata Bortoleto, da Silva, Roberto Santana, Machado, Sérgio de Paula

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