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

Sabrina Pricl, Marco Ferrone, Maurizio Fermeglia, Francesco Amato, Carlo Cosentino, Mark Ming Cheng Cheng, Robert Walczak, Mauro Ferrari

Research output: Contribution to journalArticle

26 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)277-290
Number of pages14
JournalBiomedical Microdevices
Volume8
Issue number4
DOIs
StatePublished - Dec 1 2006

Keywords

  • Multiscale modeling
  • Nanochannel membranes
  • Non-Fickian release
  • Protein transport

ASJC Scopus subject areas

  • Medicine (miscellaneous)
  • Genetics
  • Neuroscience(all)
  • Bioengineering
  • Biomedical Engineering

Fingerprint Dive into the research topics of 'Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations'. Together they form a unique fingerprint.

Cite this