Authors: J. Jenkins, M. Hagan, A. Chakraborty and S. Sundaram
Affilation: CFD Research Corporation, United States
Pages: 22 - 25
Keywords: integrated nanobio systems device design pharmacokinetics
Biological systems have the first level of organization at the nanoscale. Proteins, DNA, RNA, ion channels are nanoscale systems that leverage molecular interactions to perform specific tasks. Integrated nano-bio systems have emerged as strong candidates for single molecule detection, genomic sequencing, and the harnessing of naturally occurring biomotors. Design of integrated nano-bio devices can benefit from simulation, just as the design of microfluidic devices have benefited. Currently a large stumbling block is the lack of simulation methods capable of handling nanoscale physics, device level physics, and the coupling of the two. Communicating information between the two scales is challenging due to the nature of the information generated at each scale (deterministic/stochastic). This paper will demonstrate coupling of stochastic models of nanoscale phenomena to device level simulations. The inputs to the stochastic models come from a detailed analysis of molecular level events. The main goal of this work is to simulate nano-resolved, biomolecular events in spatially inhomogeneous systems with convective drift-diffusive transport. The details of the implementation along with the coupling will be discussed. Two examples will be given to illustrate the method: (a) Chemomechanical cantilever-based sensor design and (b) Drug transport from the cerebrospinal fluid and into the brain.