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Decavanadate, decaniobate, tungstate and molybdate interactions with sarcoplasm...
Fraqueza, Gil; Carvalho, Luís A. E. Batista de; Marques, M. Paula M.; Maia, Luisa; Ohlin, C. André; Casey, William H.; Aureliano, M.Recently we demonstrated that the decavanadate (V10) ion is a stronger Ca2+-ATPase inhibitor than other oxometalates, such as the isoelectronic and isostructural decaniobate ion, and the tungstate and molybdate monomer ions, and that it binds to this protein with a 1 : 1 stoichiometry. The V10 interaction is not affected by any of the protein conformations that occur during the process of calcium translocation ...
Use of Effective Core Potential Calculations for the Conformational and Vibrati...
Fiuza, Sónia M.; Amado, Ana M.; Marques, Maria P. M.; Carvalho, Luis A. E. Batista deIn the light of the recognized anticancer properties of cisplatin-type inorganic systems, the exact knowledge of their conformational preferences is of the utmost importance for understanding their biological activity. The present study reports the use of theoretical (quantum mechanical) calculations for achieving this goal. An alternative calculation method to the use of the AE basis sets, both accurate and co...
Transverse Acoustic Modes of Biogenic and α,ω-Polyamines: A Study by Inelastic...
Carvalho, Luís A. E. Batista de; Marques, M. Paula M.; Tomkinson, JohnA complete analysis of the transverse acoustic modes (TAMs) for the homologous series of α,ω-diamines (H2N(CH2)nNH2) (n = 2−10, n = 12) as well as for the biogenic polyamines spermidine and spermine was undertaken, by Raman and inelastic neutron scattering (INS) spectroscopies combined with density functional theory (DFT) calculations. A complete assignment of the whole set of TAMs was carried out, for both the...
Spectroscopic and Theoretical Studies on Solid 1,2-Ethylenediamine Dihydrochlor...
Amado, Ana M.; Otero, Juan Carlos; Marques, M. Paula M.; Carvalho, Luís A. E. Batista deA structural study of [H3N(CH2)2NH3)]2+sdot2Cl-, the smallest element of the homologous series of the alpha,omega-diamine dihydrochlorides, was carried out by means of Raman and FTIR spectroscopy coupled to ab initio molecular orbital (MO) calculations. As a primary concern, an adequate molecular model for the representation of these solid amine salts was chosen. Thus, several models, varying in the number and ...
Study of Biogenic and α,ω-Polyamines by Combined Inelastic Neutron Scattering a...
Marques, M. Paula M.; Carvalho, Luís A. E. Batista de; Tomkinson, JohnA study of the biogenic polyamines spermidine and spermine, as well as of the diamines H2N(CH2)nNH2 (n = 2−10 and n = 12), was carried out by both inelastic neutron scattering (INS) and Raman spectroscopies, for both their undeuterated and N-deuterated forms. Ab initio density functional theory (DFT) methods were also used, to obtain the calculated vibrational spectra of those molecules. A thorough vibrational ...
Effects of Carvedilol on Isolated Heart Mitochondria: Evidence for a Protonopho...
Oliveira, Paulo J.; Marques, M. Paula M.; Carvalho, Luís A. E. Batista de; Moreno, A. J. M.Carvedilol (1-[carbazolyl-(4)-oxy]-3-[2-methoxyphenoxyethyl)amino]-propanol-(2)) is a novel compound used in clinical practice for the treatment of congestive heart failure, mild to moderate hypertension, and myocardial infarction. Carvedilol was also shown to protect cardiac mitochondria from oxidative stress events. Because mitochondria are the main suppliers of ATP for cardiac muscle work, a study of the eff...
Oxygen-by-sulfur substitutions in glycine: conformational and vibrational effects
Carvalho, Luís A. E. Batista de; Marques, M. Paula M.; Teixeira-Dias, José J. C.Molecular geometries, energies, dipole moments and atomic charges of several conformations of glycine (NH2CH2C(O)OH) and its oxygen-by-sulfur substituted analogues (NH2CH2C(O)SH, NH2CH2C(S)OH and NH2CH2C(S)SH) were determined by ab initio MO calculations at the MP2/6-31G** level, and vibrational frequencies, infrared and Raman intensities were evaluated within the harmonic approximation, at the HF/6-31G** level...
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