TY - JOUR
T1 - Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations
AU - Pricl, Sabrina
AU - Ferrone, Marco
AU - Fermeglia, Maurizio
AU - Amato, Francesco
AU - Cosentino, Carlo
AU - Cheng, Mark Ming Cheng
AU - Walczak, Robert
AU - Ferrari, Mauro
N1 - Funding Information:
Acknowledgments MCC, RW and MF are grateful to the National Cancer Institute and BRTT of the State of Ohio for their support of this work. This project has been partially funded by National Cancer Institute, National Institute of Health under Contract No. NO1-CO-12400. SP, MF and MF acknowledge the generous financial support from the Italian Association for Cancer Research (AIRC), grant 2955.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006/12
Y1 - 2006/12
N2 - 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.
AB - 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.
KW - Multiscale modeling
KW - Nanochannel membranes
KW - Non-Fickian release
KW - Protein transport
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U2 - 10.1007/s10544-006-0031-2
DO - 10.1007/s10544-006-0031-2
M3 - Article
C2 - 17003964
AN - SCOPUS:33750741967
SN - 1387-2176
VL - 8
SP - 277
EP - 290
JO - Biomedical Microdevices
JF - Biomedical Microdevices
IS - 4
ER -