Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations.
We report in this account our efforts in the development of a novel multiscale simulation tool for integrated nanosystem design, analysis and optimization based on a three-tiered modeling approach consisting of (i) molecular models, (ii) atomistic molecular dynamics simulations, and (iii) dynamical models of protein transport at the continuum scale. In this work we used molecular simulations for the analysis of lysozyme adsorption on a pure silicon surface. The molecular modeling procedures adopted allowed (a) to elucidate the specific mechanisms of interaction between the biopolymer and the silicon surface, and (b) to derive molecular energetic and structural parameters to be employed in the formulation of a mathematical model of diffusion through silicon-based nanochannel membranes, thus filling the existing gap between the nano--and the macroscale.
Pricl
Sabrina
S
Molecular Simulation Engineering (MOSE) Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy. sabrina.pricl@dicamp.units.it
Ferrone
Marco
M
Fermeglia
Maurizio
M
Amato
Francesco
F
Cosentino
Carlo
C
Cheng
Mark Ming-Cheng
MM
Walczak
Robert
R
Ferrari
Mauro
M
D000327:Adsorption; D003198:Computer Simulation; D008567:Membranes, Artificial; D008954:Models, Biological; D008958:Models, Molecular; 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