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Journal of Biomolecular Structure & Dynamics|July 14, 2023
Development, validation and analysis of a human profurin 3D model using comparative modeling and molecular dynamics simulationsBrenda de Souza Ferrari, Camilo Henrique da Silva Lima, Magaly Girão AlbuquerqueJournal of Molecular Graphics & Modelling|August 3, 2023
Molecular modeling of [VO(L1-4)(R)] complexes (R = bipyridine, phenanthroline): DFT study of antioxidant activity, DNA binding and evaluation of electron-donating and -withdrawing substituent groupsTalis Uelisson da Silva, Everton Tomaz da Silva, Camilo Henrique da Silva Lima, et al.ACS Omega|January 26, 2026
Machine Learning and Molecular Modeling for Drug Repurposing Targeting Potential PI3Kα Inhibitors in Post-CoViD-19 Pulmonary FibrosisCarine Ribeiro Dos Santos, Priscila Goes Camargo, Carlos Rangel Rodrigues, et al.Scientific Reports|May 21, 2024
Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitorsPriscila Goes Camargo, Carine Ribeiro Dos Santos, Magaly Girão Albuquerque, et al.Journal of Biomolecular Structure & Dynamics|September 27, 2023
DFT calculations of copper complexes mimicking superoxide dismutase and docking studies and molecular dynamics of the transition metal complex binding to serum albuminTalis Uelisson da Silva, Everton Tomaz Silva, Magaly Girão Albuquerque, et al.Journal of Biomolecular Structure & Dynamics|February 1, 2022
Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5'-phosphosufate reductaseTalis Uelisson da Silva, Karina de Carvalho Pougy, Magaly Girão Albuquerque, et al.Journal of Biomolecular Structure & Dynamics|November 13, 2020
Development of parameters compatible with the CHARMM36 force field for [Fe4S4]2+ clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019Talis Uelisson da Silva, Karina de Carvalho Pougy, Magaly Girão Albuquerque, et al.Journal of Inorganic Biochemistry|February 12, 2021
Electronic investigation of the effect of substituents on the SOD mimic activity of copper (II) complexes with 8-hydroxyquinoline-derived ligandsTalis Uelisson da Silva, Karina de Carvalho Pougy, Everton Tomaz da Silva, et al.International Journal of Molecular Sciences|March 11, 2015
Hologram QSAR models of a series of 6-arylquinazolin-4-amine inhibitors of a new Alzheimer's disease target: dual specificity tyrosine-phosphorylation-regulated kinase-1A enzymeFelipe Dias Leal, Camilo Henrique da Silva Lima, Ricardo Bicca de Alencastro, et al.International Journal of Molecular Sciences|October 13, 2015
Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers InhibitorsCamilo Henrique da Silva Lima, Ricardo Bicca de Alencastro, Carlos Roland Kaiser, et al.Pageof 3