Adsorption of lysozyme into a charged confining pore

Autor(es)

Caetano, Daniel L. Z. ^{[1, 2]} ; Metzler, Ralf ^[3] ; Cherstvy, Andrey G. ^{[4, 3]} ; de Carvalho, Sidney J. ^[5]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Chem, State Univ Campinas, Campinas, SP - Brazil

^[2] Univ Estadual Campinas, Ctr Computat Engn & Sci, State Univ Campinas, Campinas, SP - Brazil

^[3] Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam - Germany

^[4] Humboldt Univ, Inst Phys, D-12489 Berlin - Germany

^[5] Sao Paulo State Univ, Inst Biosci Humanities & Exact Sci, Dept Phys, UNESP, Sao Jose Do Rio Preto - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 23, n. 48 NOV 2021.
• Citações Web of Science: 0

Resumo

Several applications arise from the confinement of proteins on surfaces because their stability and biological activity are enhanced. It is also known that the way in which a protein adsorbs on the surface is important for its biological function since its active sites should not be obstructed. In this study, the adsorption properties of hen egg-white lysozyme, HEWL, into a negatively charged silica pore is examined by employing a coarse-grained model and constant-pH Monte Carlo simulations. The role of electrostatic interactions is taken into account via including the Debye-Huckel potentials into the C alpha structure-based model. We evaluate the effects of pH, salt concentration, and pore radius on the protein preferential orientation and spatial distribution of its residues regarding the pore surface. By mapping the residues that stay closer to the pore surface, we find that the increase of pH leads to orientational changes of the adsorbed protein when the solution pH gets closer to the HEWL isoelectric point. Under these conditions, the pK(a) shift of these important residues caused by the adsorption into the charged confining surface results in a HEWL charge distribution that stabilizes the adsorption in the observed protein orientation. We compare our observations to the results of the pK(a) shift for HEWL available in the literature and to some experimental data. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 18/01841-2 - Estudo por Simulação Computacional da Interação entre Polieletrólitos e Macromoléculas
• Beneficiário: Sidney Jurado de Carvalho
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 19/19662-0 - Arquitetura mesoscópica de fibras lignocelulósicas
• Beneficiário: Daniel Lucas Zago Caetano
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado