Advanced search
Start date
Betweenand

Computational Simulation Studies on the Interaction Between Polyelectrolytes and Macromolecules

Abstract

The goal of this proposal is to study the binding of polyelectrolytes with different charged/neutral monomer distribution to macromolecules with pH-dependent heterogeneous charge distributions and subject to charge regulation. More specifically, we intend to investigate the effect of the different contributions of the electrostatic interaction (due to the macromolecule net charge, charged patches, and charge induced by the charge regulation effect) on the transition between the bound and free states of the polyelectrolyte and on the conformational properties of the bound polymer. Additionally, this model will also be applied to study the energy contribution relating the charge regulation on the selectivity of glycosaminoglycan-proteins binding. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (6)
(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)
QUADRE, AMANDA B.; DE CARVALHO, SIDNEY J.; BOSSA, GUILHERME VOLPE. How charge regulation and ion-surface affinity affect the differential capacitance of an electrical double layer. Physical Chemistry Chemical Physics, v. 22, n. 32, p. 18229-18238, AUG 28 2020. Web of Science Citations: 0.
CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; METZLER, RALF; CHERSTVY, ANDREY G. Critical adsorption of multiple polyelectrolytes onto a nanosphere: splitting the adsorption-desorption transition boundary. Journal of the Royal Society Interface, v. 17, n. 167 JUN 24 2020. Web of Science Citations: 0.
SPAIGHT, JOHN; DOWNING, RACHEL; MAY, SYLVIO; DE CARVALHO, SIDNEY J.; BOSSA, GUILHERME VOLPE. Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials. Physical Review E, v. 101, n. 5 MAY 8 2020. Web of Science Citations: 0.
DE OLIVEIRA, VINICIUS M.; CAETANO, DANIEL L. Z.; DA SILVA, FERNANDO B.; MOURO, PAULO R.; DE OLIVEIRA, JR., ANTONIO B.; DE CARVALHO, SIDNEY J.; LEITE, VITOR B. P. pH and Charged Mutations Modulate Cold Shock Protein Folding and Stability: A Constant pH Monte Carlo Study. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 16, n. 1, p. 765-772, JAN 2020. Web of Science Citations: 0.
BOSSA, V, GUILHERME; CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; MAY, SYLVIO. Differential capacitance of an electrical double layer with asymmetric ion sizes in the presence of hydration interactions. Electrochimica Acta, v. 321, OCT 20 2019. Web of Science Citations: 0.
BOSSA, V, GUILHERME; CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; BOHINC, KLEMEN; MAY, SYLVIO. Modeling the camel-to-bell shape transition of the differential capacitance using mean-field theory and Monte Carlo simulations. EUROPEAN PHYSICAL JOURNAL E, v. 41, n. 9 SEP 27 2018. Web of Science Citations: 4.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.