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Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site

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VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (21)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
TEODORO, T. Q.; KOENIS, M. A. J.; GALEMBECK, S. E.; NICU, V. P.; BUMA, W. J.; VISSCHER, L.. Frequency Range Selection Method for Vibrational Spectra. Journal of Physical Chemistry Letters, v. 9, n. 23, p. 6878-6882, . (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)
ORENHA, RENATO P.; GALEMBECK, SERGIO E.. How does the pH influences the Ru-NO coordination compounds?. International Journal of Quantum Chemistry, v. 119, n. 20, . (14/50265-3, 15/15176-2, 11/20351-7, 08/02677-0)
DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach. Physical Chemistry Chemical Physics, v. 19, n. 21, p. 13860-13867, . (14/50265-3, 15/22203-6, 08/02677-0, 15/11714-0)
DE LIMA BATISTA, ANA P.; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO E.. CO2 Sequestration by Triazolylidene-Derived N-Heterocyclic Olefins: A Computational Study. CHEMISTRYSELECT, v. 2, n. 17, p. 4648-4654, . (14/50265-3, 15/22203-6, 08/02677-0, 15/11714-0)
ORENHA, RENATO P.; ROCHA, MARCUS V. J.; POATER, JORDI; GALEMBECK, SERGIO E.; BICKELHAUPT, F. MATTHIAS. Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis. CHEMISTRYOPEN, v. 6, n. 3, p. 410-416, . (08/02677-0, 14/50265-3, 15/15176-2, 11/20351-7)
BRAIDA, BENOIT; GALEMBECK, SERGIO E.; HIBERTY, PHILIPPE C.. Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 7, p. 3228-3235, . (14/50265-3, 08/02677-0)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; GALEMBECK, SERGIO EMANUEL. Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage. ACS OMEGA, v. 2, n. 1, p. 299-307, . (14/50265-3, 15/22203-6, 08/02677-0, 15/11714-0)
ORENHA, RENATO PEREIRA; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The resonance of cation and anion radicals with multiple conjugated bonds. STRUCTURAL CHEMISTRY, v. 26, n. 2, p. 365-373, . (08/02677-0, 09/08712-4, 11/20351-7)
ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 883-891, . (15/15176-2, 14/23714-1, 10/18743-1, 11/20351-7, 08/02677-0)
GALEMBECK, SERGIO E.; BICKELHAUPT, F. MATTHIAS; GUERRA, CELIA FONSECA; GALEMBECK, EDUARDO. Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X. Journal of Molecular Modeling, v. 20, n. 7, . (08/02677-0)
GALEMBECK, SERGIO E.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GARCIA, LEONE C.; ORENHA, RENATO P.. Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics, v. 36, n. 18, p. 3465-3470, . (08/02677-0, 14/50265-3, 15/15176-2, 11/20351-7)
ORENHA, RENATO P.; GALEMBECK, SERGIO E.. Molecular Orbitals of NO, NO+, and NO-: A Computational Quantum Chemistry Experiment. Journal of Chemical Education, v. 91, n. 7, p. 1064-1069, . (08/02677-0, 09/08712-4, 11/20351-7)
PARREIRA, RENATO L. T.; CARAMORI, GIOVANNI F.; MORGON, NELSON H.; GALEMBECK, SERGIO E.. Hydrogen bond and the resonance effect on the formamide-water complexes. International Journal of Quantum Chemistry, v. 112, n. 5, p. 1401-1420, . (08/02677-0)
ORENHA, RENATO PEREIRA; TFOUNI, ELIA; GALEMBECK, SERGIO EMANUEL. How does the total charge and isomerism influence the Ru-NO ammine complexes?. Physical Chemistry Chemical Physics, v. 20, n. 19, p. 13348-13356, . (15/15176-2, 08/02677-0, 14/50265-3, 06/53266-4, 11/20351-7)
TEODORO, T. Q.; KOENIS, M. A. J.; RUGER, R.; GALEMBECK, S. E.; BUMA, W. J.; NICU, V. P.; VISSCHER, L.. Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism. Journal of Physical Chemistry A, v. 122, n. 49, p. 9435-9445, . (16/07787-4, 14/50265-3, 16/23165-3, 08/02677-0)
ORENHA, RENATO P.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GALEMBECK, SERGIO E.. Shedding light on the electronic structure of [Ru((6)-C16H16)(NH3)(3)](2+) complex: a computational insight. Journal of Molecular Modeling, v. 25, n. 1, . (15/15176-2, 11/20351-7, 08/02677-0)
OLIVIER, DANILO DA SILVA; ITO, AMANDO SIUITI; GALEMBECK, SERGIO EMANUEL. Microhydration effects on geometric properties and electronic absorption spectra of ortho-aminobenzoic acid. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 147, p. 328-333, . (08/02677-0)
ORENHA, RENATO P.; GREGORIO, LETICIA R. SAN; GALEMBECK, SERGIO E.. Computational study of the interaction between NO, NO+, and NO- with H2O. Journal of Molecular Modeling, v. 22, n. 11, . (08/02677-0, 14/50265-3, 15/15176-2, 11/20351-7)
GALEMBECK, SERGIO E.; ORENHA, RENATO P.; MADEIRA, RAFAEL M.; PEIXOTO, LETICIA B.; PARREIRA, RENATO L. T.. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes. Journal of the Brazilian Chemical Society, v. 32, n. 7, p. 1447-1455, . (08/02677-0, 17/24856-2, 11/07623-8, 17/04856-8, 14/50265-3)

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