Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations.

Content Provider	Semantic Scholar
Author	Pricl, Sabrina Ferrone, Marco Fermeglia, Maurizio Amato, Francesco Cosentino, Carlo Cheng, Mark Ming-Cheng Walczak, Robert Ferrari, Mauro
Copyright Year	2006
Abstract	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.
Starting Page	8
Ending Page	15
Page Count	8
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www.mose.units.it/doc/P0318.pdf
PubMed reference number	17003964v1
Volume Number	8
Issue Number	4
Journal	Biomedical microdevices
Language	English
Access Restriction	Open
Subject Keyword	Biopolymers DICOM Derivation Entity Name Part Qualifier - adopted Mathematics Molecular Dynamics Nanochannel Silicon Tissue membrane intracellular protein transport molecular modeling
Content Type	Text
Resource Type	Article