Advances in The Understanding of Nanomaterial–Biomembrane Interactions and Their Mathematical and Numerical Modeling

Abstract

The widespread application of nanomaterials (NMs), which has accompanied advances in nanotechnology, has increased their chances of entering an organism, for example, via the respiratory system, skin absorption or intravenous injection. Although accumulating experimental evidence has indicated the important role of NM–biomembrane interaction in these processes, the underlying mechanisms remain unclear. Computational techniques, as an alternative to experimental efforts, are effective tools to simulate complicated biological behaviors. Computer simulations can investigate NM–biomembrane interactions at the nanoscale, providing fundamental insights into dynamic processes that are challenging to experimental observation. This paper reviews the current understanding of NM–biomembrane interactions, and existing mathematical and numerical modeling methods. We highlight the advantages and limitations of each method, and also discuss the future perspectives in this field. Better understanding of NM–biomembrane interactions can benefit various fields, including nanomedicine and diagnosis.

Direct Permeation of Nanoparticles across Cell Membrane: A Review

“…Among the potential key factors, physico-chemical properties of the NPs (e.g., size, shape, charge, hydrophobicity/hydrophilicity, surface chemistry, and others) can highly influence the NP-cell membrane interactions. Although there are some reviews on the key NP properties for the NP-cell membrane interactions including adhesion, endocytosis, and membrane disruption (Beddoes et al, 2015;Qu et al, 2013;Verma and Stellacci, 2010;Zhu et al, 2013), the potential key properties for the NP direct permeation have not been reviewed. Herein, we have surveyed numerous experimental studies and will discuss the potential key physico-chemical properties for their direct permeation across cell membranes.…”

“…This can greatly reduce the computational load and enables to simulate the NP-cell membrane interactions with appropriate system size (larger than ten nanometers) and length of time (longer than a few hundred nanoseconds). More details of the MD simulation methods for the NP-cell membrane interactions can be found in the literatures (Ding and Ma, 2015;Qu et al, 2013;Rossi and Monticelli, 2016).…”

“…Through many research efforts up to now, it has been found that translocation of NPs across a cell membrane can be classified into two major pathways: endocytosis and direct permeation (Beddoes et al, 2015;Ding and Ma, 2015;Qu et al, 2013). Fig.…”

“…According to the reviews of experimental investigations (Beddoes et al, 2015;Qu et al, 2013;Zhu et al, 2013), it has been recognized that the endocytosis is a major translocation pathway when NPs interact with the cells, while the direct permeation is a minor one. However, the endocytosis possesses a significant drawback for the biomedical and pharmaceutical applications.…”

Modeling and simulation of protein–surface interactions: achievements and challenges

“…Several of these provide a general overview of the adsorption of proteins at solid surfaces (Cohavi et al 2010;Costa et al 2013;Horbett & Brash, 1995;Rabe et al 2011;Qu et al 2013), whereas others focus on more specific aspects such as the determination of the adsorption kinetics of protein-surface binding by weakly bound mobile precursor states (Garland et al 2012), and adsorption on various different surface types, such as metallic surfaces (Tomba et al 2009;Vallee et al 2010), polymer surfaces (Hahm, 2014;Wei et al 2014) and protein repellent surfaces (Szott & Horbett, 2011). The physicochemical properties of nanomaterials, and their applications in medicine, biology and biotechnology, have also been reviewed in several papers (see, e.g.…”