Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model.
Transport and surface interactions of proteins in nanopore membranes play a key role in many processes of biomedical importance. Although the use of porous materials provides a large surface-to-volume ratio, the efficiency of the operations is often determined by transport behavior, and this is complicated by the fact that transport paths (i.e., the pores) are frequently of molecular dimensions. Under these conditions, a protein diffusion can be slower than predicted from Fick law. The main contribution of this paper is the development of a mathematical model of this phenomenon, whose parameters are computed via molecular modeling, as described Part 1. Our multiscale modeling methodology, validated by using experimental results related to the diffusion of lysozyme molecules, constitutes an "ab initio" recipe, for which no experimental data are needed to predict the protein release, and can be tailored in principle to match any different protein and any different surface, thus filling gap between the nano and the macroscale.
Amato
Francesco
F
Department of Experimental and Clinical Medicine, Università degli Studi Magna Graecia, via T. Campanella 115, 88100 Catanzaro, Italy.
Cosentino
Carlo
C
Pricl
Sabrina
S
Ferrone
Marco
M
Fermeglia
Maurizio
M
Cheng
Mark Ming-Cheng
MM
Walczak
Robert
R
Ferrari
Mauro
M
D003198:Computer Simulation; D004058:Diffusion; D008567:Membranes, Artificial; D008954:Models, Biological; D009113:Muramidase / Q000737:chemistry / Q000378:metabolism; D017434:Protein Structure, Tertiary; D021381:Protein Transport / Q000502:physiology; D012825:Silicon / Q000737:chemistry
D008567:Membranes, Artificial; D009113:Muramidase; D012825:Silicon