Computational Simulation Studies on the Interaction Between Polyelectrolytes and Macromolecules

• Grant number: 18/01841-2
• Support Opportunities: Regular Research Grants
• Start date: May 01, 2018
• End date: April 30, 2020
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Sidney Jurado de Carvalho
• Grantee: Sidney Jurado de Carvalho
• Host 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 researchers: Daniel Lucas Zago Caetano

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)

Scientific publications

(10)

(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)

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. (17/21772-2, 18/01841-2)

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. (17/21772-2, 18/01841-2)

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. (16/19766-1, 18/18668-1, 18/11614-3, 18/01841-2)

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. (17/21772-2, 18/22382-6, 18/01841-2)

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. (18/01841-2)

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, p. 12-pg., 2020-05-08. (17/21772-2, 18/01841-2)

ALVARES, DAYANE DOS SANTOS; MARTINS, INGRID BERNARDES SANTANA; VIEGAS, TAISA GIORDANO; PALMA, MARIO SERGIO; DE ARAUJO, ALEXANDRE SUMAN; DE CARVALHO, SIDNEY JURADO; RUGGIERO NETO, JOAO. Modulatory Effects of Acidic pH and Membrane Potential on the Adsorption of pH-Sensitive Peptides to Anionic Lipid Membrane. MEMBRANES, v. 11, n. 5, p. 16-pg., 2021-05-01. (15/25620-7, 10/18169-3, 16/16212-5, 18/01841-2, 15/25619-9)

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. (17/21772-2, 18/01841-2)

CAETANO, DANIEL L. Z.; METZLER, RALF; CHERSTVY, ANDREY G.; DE CARVALHO, SIDNEY J.. Adsorption of lysozyme into a charged confining pore. Physical Chemistry Chemical Physics, v. 23, n. 48, NOV 2021. (13/08293-7, 18/01841-2, 19/19662-0)

CAETANO, DANIEL L. Z.; CARVALHO, SIDNEY J. DE; V. BOSSA, GUILHERME; MAY, SYLVIO. Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions. Physical Review E, v. 104, n. 3, SEP 23 2021. (18/01841-2, 19/19662-0, 13/08293-7, 17/21772-2)