Nano Science and Technology InstituteNano Science and Technology Institute
Nano Science and Technology Institute 2003 NSTI Nanotechnology Conference & Trade Show
Nanotech 2003
BioNano 2003
Program
Sunday
Monday
Tuesday
Wednesday
Thursday
Index of Authors
2003 Sub Sections
Proceedings
Organization
Press Room
Sponsors
Exhibitors
Venue
Organizations
NSTI Events
Subscribe
Site Map
Nanotech Proceedings
Nanotechnology Proceedings
Supporting Organizations
Supporting Organizations
Event Contact
696 San Ramon Valley Blvd., Ste. 423
Danville, CA 94526
Ph: (925) 353-5004
Fx: (925) 886-8461
E-mail:
 
 

A Fokker-Planck Approach For Modeling Integrated NanoBio Systems

J. W. Jenkins, S. Sundaram
CFDRC, US

Keywords: Fokker Plank Master Equation Multiscale Biosystems

Abstract:
Physics-based, high-fidelity simulations have emerged as indispensable tools in the design of complex, microfluidic devices (lab-on-chip). However, ab-initio analysis becomes increasingly complicated as the dimensions of the device approach nanoscales and molecular information/interactions must be considered (Integrated Nanobiosystems). The information exchange between the nanoscale and the microscale is difficult for two reasons. First, device/component level simulations are traditionally continuum based while molecular physics is resolved using a variety of methods (e.g. Molecular Dynamics (MD)). Integrating the two schemes to yield a self consistent calculation of biomolecular reactions in a microfluidic device, is a formidable task. Secondly, the time scale differences between nanoscale (relaxation phenomena in pico/nano seconds) and microscale (response in milliseconds) poses serious challenges in active coupling between the molecular and continuum aspects of any integrated simulation. The Master Equation (ME), Fokker-Planck Equation (FPE) or the Langevin Equation (LE) offer a unique advantage of being based on partial differential equation, which facilitates integration with continuum approach. At CFDRC we have successfully coupled a FPE-based description of biomolecular events with a continuum-based convective-diffusive-reactive treatment of biosystems (CFD-ACE+). The goal of this work is to be able to simulate nano-resolved, biomolecular reactions (DNA hybridization, Ag-Ab interactions) in spatially inhomogeneous systems with convective(drift)-diffusive transport. FPE formulation and boundary conditions, along with their relationships to ME transition probabilities will be discussed. The method will be illustrated with two specific examples (a) modeling of the rotation rate of a molecular motor and (b) shear influenced ligand binding.

NSTI Nanotech 2003 Conference Technical Program Abstract

 
Featured Sponsors
Nanotech Sponsors
News Headlines
NSTI Online Community
 
 

© Nano Science and Technology Institute, all rights reserved.
Terms of use | Privacy policy | Contact