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Study by computational simulation of the interaction between polyelectrolytes and macromolecules with helical charge distribution

Grant number: 13/13151-7
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): February 01, 2014
Effective date (End): September 30, 2017
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal researcher:Sidney Jurado de Carvalho
Grantee:Daniel Lucas Zago Caetano
Home Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil
Associated scholarship(s):15/03549-9 - Solvent-mediated interactions in electrolyte solutions, BE.EP.DR


The adsorption of polyelectrolytes onto oppositely charged surfaces has been the focus of a large number of theoretical and experimental studies in the last decades. This interest is due to its wide application in a variety of (bio)technological systems such as the stabilization/destabilization of colloidal suspensions, the association of the DNA molecule with histone proteins, the development of forms of non-viral gene therapy and the elaboration of both micro and nanocapsules through the multilayer polymer deposition for the rational drug delivery. That being said, the aim of this study is to investigate, by means of computer simulations, the influence of salt concentration and the pH of the solution on the conformational properties and on the adsorption/desorption process of charged polymers onto cylindrical macromolecules with helical charge distribution. The free energy variation associated with the adsorption/desorption process and the general principles which may indicate the polymer characteristics that favor its stability in adsorption in cylindrical macromolecules will also be investigated. (AU)

Scientific publications (4)
(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)
DE OLIVEIRA, VINICIUS MARTINS; CONTESSOTO, VINICIUS DE GODOI; DA SILVA, FERNANDO BRUNO; ZAGO CAETANO, DANIEL LUCAS; DE CARVALHO, SIDNEY JURADO; PEREIRA LEITE, VITOR BARBANTI. Effects of pH and Salt Concentration on Stability of a Protein G Variant Using Coarse-Grained Models. BIOPHYSICAL JOURNAL, v. 114, n. 1, p. 65-75, JAN 9 2018. Web of Science Citations: 8.
CAETANO, DANIEL L. Z.; BOSSA, GUILHERME V.; DE OLIVEIRA, VINICIUS M.; BROWN, MATTHEW A.; DE CARVALHO, SIDNEY J.; MAY, SYLVIO. Differential capacitance of an electric double layer with asymmetric solvent-mediated interactions: mean-field theory and Monte Carlo simulations. Physical Chemistry Chemical Physics, v. 19, n. 35, p. 23971-23981, SEP 21 2017. Web of Science Citations: 9.
CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; METZLER, RALF; CHERSTVY, ANDREY G. Critical adsorption of periodic and random polyampholytes onto charged surfaces. Physical Chemistry Chemical Physics, v. 19, n. 34, p. 23397-23413, SEP 14 2017. Web of Science Citations: 9.
CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J. Conformational properties of block-polyampholytes adsorbed on charged cylindrical surfaces. EUROPEAN PHYSICAL JOURNAL E, v. 40, n. 3 MAR 27 2017. Web of Science Citations: 1.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
CAETANO, Daniel Lucas Zago. Estudo das interações eletrostáticas em superfícies e macromoléculas por meio de simulações de Monte Carlo. 2017. 126 f. Doctoral Thesis - Universidade Estadual Paulista "Júlio de Mesquita Filho" Instituto de Biociências, Letras e Ciências Exatas..

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