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Computational simulation of redox processes in complex environments

Abstract

The aim of the present work is to characterize model systems for the description of electrochemical phenomena in condensed matter, through atomistic, molecular and electronic structure computational simulation. The main applications to be highlighted in the models studied will be the electrochemical sensing (done experimentally by electrochemical impedance / capacitance measurements) and the biological long range charge transport, for the design of new efficient materials and easy to obtain. One of the model systems mimics bacterial conducting proteins in order to identify the specific contributions of the physicochemical characteristics of the biomolecule to efficient electronic transport over long distances. Bacteria of the genus Geobacter and Shewanella already use this biochemical machinery to carry out its metabolism, transporting load to an extracellular electron acceptor, while at the same time oxidize organic compounds and reduce metallic redox ions. Applications range from bioleaching of heavy metals and decontamination of environments through chemical precipitation to the generation and transportation of electrical energy from simple organic compounds, and the manufacture of microbial fuel cells.Another electrochemical model to be studied are metal electrodes modified by self - assembled monolayers of organic molecules containing a redox group immobilized at one extremity. In this system, non-classical contributions to electron transfer are observed, due to the confinement, and this is explored in the problem of molecular recognition, sensing and biomolecule mediated eletron transfer itself. In addition to the methodological character, aiming to extend the classical electrochemical science, the work aims to characterize the changes in thermodynamic and structural properties in the electroactive monolayer, in the presence of disturbances in the electrostatic environment caused by the application of external electrical potentials as well as by the aqueous environment, in the vicinity of the electrode. (AU)

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Scientific publications (7)
(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)
FELICIANO, GUSTAVO T.; BUENO, PAULO R.. Two-Dimensional Nature and the Meaning of the Density of States in Redox Monolayers. Journal of Physical Chemistry C, v. 124, n. 27, p. 14918-14927, . (17/13401-4, 17/24839-0)
GARCIA NICHOLSON, MELANY ISABEL; BUENO, PAULO ROBERTO; FELICIANO, GUSTAVO TROIANO. Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction. Journal of Physical Chemistry A, v. 125, n. 1, p. 25-33, . (17/24839-0, 17/13401-4)
BUENO, PAULO ROBERTO; CRUZEIRO, VINICIUS WILIAN D.; ROITBERG, ADRIAN E.; FELICIANO, GUSTAVO T.. The density-of-States and equilibrium charge dynamics of redox-active switches. Electrochimica Acta, v. 387, . (17/24839-0, 17/13401-4)
SANTO, ANDERSON A. E.; LAZAROTI, VITOR HUGO R.; FELICIANO, GUSTAVO T.. Multidimensional redox potential/pK(a) coupling in multicopper oxidases from molecular dynamics: implications for the proton transfer mechanism. Physical Chemistry Chemical Physics, v. 23, n. 48, . (17/13401-4, 20/04339-6)
SANTO, ANDERSON A. E.; FELICIANO, GUSTAVO T.. Genetic Algorithms Applied to Thermodynamic Rational Design of Mimetic Antibodies Based on the GB1 Domain of Streptococcal Protein G: An Atomistic Simulation Study. Journal of Physical Chemistry B, v. 125, n. 29, p. 7985-7996, . (17/13401-4, 17/24839-0)
CRUZEIRO, VINICIUS WILIAN D.; FELICIANO, GUSTAVO TROIANO; ROITBERG, ADRIAN E.. Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems. Journal of the American Chemical Society, v. 142, n. 8, p. 3823-3835, . (17/13401-4)
MEZZINA FREITAS, LUIS PAULO; FELICIANO, GUSTAVO TROIANO. Atomic and Electronic Structure of Pilus from Geobacter sulfurreducens through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues. Journal of Physical Chemistry B, v. 125, n. 30, p. 8305-8312, . (17/13401-4)

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