Understanding the curvature effect of silica nanoparticles on lysozyme adsorption orientation and conformation: a mesoscopic coarse-grained simulation study

Abstract

In nanobiotechnology applications, curvature of nanoparticles has a significant effect on protein activities. In this work, lysozyme adsorption on different-sized silica nanoparticles (SNPs) was simulated at the microsecond timescale by using mesoscopic coarse-grained molecular dynamics simulations. It is found that, with the increase of nanoparticle size, which indicates a decrease of surface curvature, adsorbed lysozyme shows a narrower orientation distribution and a greater conformation change, as the electrostatic attraction dominates lysozyme adsorption, and this trend is more pronounced on larger SNPs. Interestingly, the effect induced by different SNP surface curvatures is not related to the direct contact area between lysozyme and SNPs, but to the interfacial hydration layer above the silica surface, since a smaller curvature can lead to a stronger interfacial hydration and make the distribution of interfacial water molecules more ordered. Besides, at higher ionic strength, lysozyme conformation is less affected by strongly negatively charged SNPs, especially for larger nanoparticles. This work might shed some light on how to prepare protein coronas with higher bioactivities in nanobiotechnology.

Protein Corona Composition of Silica Nanoparticles in Complex Media: Nanoparticle Size does not Matter

“…A complementary explanation could be linked to a change in orientation between S30 and S80 ( Figure 5B,D). This change was observed for purified proteins and was associated with a stronger interaction of the proteins with the surface when the curvature decreases [26], which leads to protein lying flatter and more destructured on the surface. Such a phenomenon (less interaction leading to a thicker adsorption layer) was also described for synthetic polymers since the pioneering work of De Gennes [43].…”

“…The general assumption is that the more the surface of an NP is curved, the more the structure of an adsorbed protein is preserved. This was demonstrated with model proteins such as lysozyme [25,26], bovine serum albumin [27], human carbonic anhydrase I [28], blood coagulation factor XII [29], or cytochrome C [30]. However, there are exceptions where a curved surface can be more damaging for protein structure than a flat one [31,32].…”

Effect of the surface curvature on amyloid-β peptide adsorption for graphene

“…More specically, with the decreasing of the curvature size the curved graphene behaves more and more similar to its at graphene nano-sheet counterpart in the peptide-adsorption behavior, which is in good consistent with some previous literatures on the effect of nanomaterials curvature on the adsorption of globular proteins. 46,47 To investigate the detailed conformation of the contacting surface curvature can lead to different adsorption mechanisms, we put the graphene in the box lled with water and calculated the water distribution aer the system reach a stable state. We selected a 10 ns time period and calculated the water distribution around the graphene.…”

Orientation of immobilized antigens on common surfaces by a simple computational model: Exposition of SARS-CoV-2 Spike protein RBD epitopes

“…The non-bonded interaction of a residue of type i is represented with a Lennard-Jones (LJ) potential: [ 12 , 13 ]. where r is the nearest distance between the residue and the surface, ε i is the energy at the minimum position, σ i is the equivalent van der Waals radius of each residue and δ i is a size parameter taken from the literature (see tables S2-S7, parameters are taken from [ 14 , 16 , 18 , [33] , [34] , [35] , [36] , [37] ], as indicated in the table captions).…”