Prof. Guilherme Menegon Arantes

 

Instituto de Química – USP – Sala 0915, Bloco 9 inferior
Fone: 11-30913848         Email: garantes (at) iq.usp.br

Currículos e IDs: Lattes, Google Scholar, ResearchGate, ORCID, ResearcherID, public GnuPG key

Tese de livre docência: Bioquímica e biofísica computacionais: Simulações da reatividade e da estrutura de biomoléculas.

Tese de doutorado: Sobre as proteínas tirosina-fosfatases. Reatividade intrínseca de ésteres de fosfato e simulação computacional dos mecanismos de reação enzimática.

 

Publicações:

• Mechanisms for Flavin Mediated Oxidation: Hydride or Hydrogen-Atom Transfer? Curtolo F e Arantes GM. J. Chem. Inf. Model., 60, 6282-6287, 2020;
• Combining free energy simulations and NMR chemical-shift perturbation to identify transient cation-pi contacts in proteins. Reis AAO, Sayegh RSR, Marana SR e Arantes GM. J. Chem. Inf. Model., 60, 890-897, 2020;
• Modelling the hydrolysis of iron-sulfur clusters. Teixeira MH, Curtolo F, Camilo SG, Field MJ, Zheng P, Li H e Arantes GM. J. Chem. Inf. Model., 60, 653-660, 2020;
• Balanced internal hydration discriminates substrate binding to respiratory complex I. Teixeira MH e Arantes GM. BBA Bioenergetics, 1860, 541-548, 2019;
• Effects of lipid composition on membrane distribution and permeability of natural quinones. Teixeira MH e Arantes GM. RSC Adv., 9, 16892-16899, 2019. Parâmetros do campo de força;
  
• Mutations close to a hub residue affect the distant active site of a GH1 β-glucosidase. Souza VP, Ikegami CM, Arantes GM e Marana SR. PlosOne, 13, e0198696, 2018;
• Escape of a small molecule from inside T4 lysozyme by multiple pathways.  Nunes-Alves A, Zuckerman DM, Arantes GM. Biophys. J., 114, 1058-1066, 2018;
• Mechanical unfolding of macromolecules coupled to bond dissociation. Nunes-Alves A, Arantes GM. J. Chem. Theory Comput., 14, 282-290, 2018;
• Conformational flexibility of the complete catalytic domain of Cdc25B phosphatases. Sayegh RSR, Tamaki FK, Marana SR, Salinas RK e Arantes GM. Proteins, 84, 1567-1575, 2016;
• Protein thermal denaturation is modulated by central residues in the protein structure network. Souza VP, Ikegami CM, Arantes GM e Marana SR. FEBS Journal, 283,1124-1138, 2016;
• Ferric-thiolate bond dissociation studied with electronic structure calculations. Arantes GM e Field MJ. J. Phys. Chem. A, 119, 10084-10090, 2015;
• Partition, orientation and mobility of ubiquinones in a lipid bilayer. Galassi VV e Arantes GM. BBA Bioenergetics, 1847, 1560-1573, 2015. Parâmetros do campo de força.
• Force-induced chemical reactions on the metal centre in a single metalloprotein molecule. Zheng P, Arantes GM, Field MJ e Li H. Nat. Commun., 6:7569, 2015;
• Ligand-receptor affinities computed by an adapted linear interaction model for continuum electrostatics and by protein conformational averaging. Nunes-Alves A, Arantes GM. J. Chem. Inf. Model., 54, 2309-2319, 2014;
• Theoretical modeling of low energy electronic transitions in reduced cobaloximes.  Bhattacharjee A, Chavarot-Kerlidou M, Dempsey JL, Gray HB, Fujita E, Fontecave M, Artero V, Arantes GM e Field MJ. ChemPhysChem, 15, 2951-2958, 2014;
• Homolytic cleavage of Fe-S bonds in rubredoxin under mechanical stress. Arantes GM, Bhattacharjee A, Field MJ. Angew. Chem. Int. Ed., 52, 8144-8146, 2013;
• A component of the Xanthomonadaceae type IV secretion system combines a VirB7 motif with a N0 domain found in outer membrane transport proteins.  Souza DP, Andrade MO, Alvarez-Martinez CE, Arantes GM, Farah CS, Salinas RK. PLOS Pathogens, 7, e1002031, 2011;
• Flexibility and inhibitor binding in Cdc25 phosphatases. Arantes GM. Proteins, 78, 3017-3032, 2010;
• Approximate multiconfigurational treatment of spin-coupled metal complexes. Arantes GM, Taylor PR. J. Chem. Theory Comp., 6, 1981-1989, 2010;
• The catalytic acid in the dephosphorylation of the Cdk2-pTpY/CycA protein complex by Cdc25B phosphatase. Arantes GM. J. Phys. Chem. B., 112, 15244–15247, 2008;
• A microscopic view of substitution reactions solvated by ionic liquids. Arantes GM, Ribeiro MCC. J. Chem. Phys., 128, 114503, 2008;
• A computational perspective on enzymatic catalysis. Arantes GM. Quim. Nova, 31, 377-383 , 2008;
• 1-(2-Quinolyl)-2-naphthol: A new intra-intermolecular photoacidphotobase molecule. Chien TC, Dias LG, Arantes GM, Santos LGC, Triboni ER, Bastos EL, Politi MJ. J. Photochem. Photobiology A, 194, 37-48 , 2008;
• Free-energy profiles for catalysis by a dual-specificity phosphatase. Arantes GM. Biochemical Journal, 399, 343-350, 2006;
• Specific parametrisation of a hybrid potential to simulate reactions in Phosphatases. Arantes GM, Loos M. Phys. Chem. Chem. Phys., 8, 347-353, 2006;
• Solvent influence on the photophysical properties of 4-methoxy-N-methyl-1,8-naphthalimide, Demets GJ-F, Triboni ER, Alvarez EB, Arantes GM, Berci Filho P, Politi MJ. Spectrochimica Acta Part A, 63, 220-226, 2006;
• Thiolysis and alcoholysis of phosphate tri and monoesteres with aryl and alkyl leaving groups. An ab initio study in the gas-phase, Arantes GM, Chaimovich H. J. Phys. Chem. A, 109, 5625-5635, 2005;
• Parameterisation of the electronegativity equalisation method based on the charge model 1, Menegon G, Shimizu K, Farah JPS, Dias LG, Chaimovich H. Phys. Chem. Chem. Phys., 4, 5933-5936, 2002;
• Ab initio study on the thiolysis of trimethyl phosphate ester in the gas-phase, Menegon G, Loos M, Chaimovich H. J. Phys. Chem. A, 106(39), 9078-9084, 2002;
• Hydrolysis of 1,8- and 2,3-naphthalic anhydrides and the mechanism of cyclization of 1,8-naphthalic acid in aqueous solutions, Barros TC, Yunes S, Menegon G, Nome F, Chaimovich H, Politi MJ, Dias LG, Cuccovia IM. J. Chem. Soc. Perkin Trans. 2, 2342-2350, 2001;
• Some aspects of acylation of cellulose under homogeneous solution conditions, Regiani AM, Frollini E, Marson GA, Arantes GM, El Seoud OA. J. Polym. Sci. A, 37(9), 1357-1363, 1999.