TY - CHAP

T1 - Multiscale Models for Nano-Bio Systems

AU - Wei, Guo-Wei

AU - Chen, Zhan

N1 - Guo-Wei Wei and Zhan Chen. "Multiscale Models for Nano-Bio Systems" Proceedings of CMBE: 2nd International Conference on Computational & Mathematical Biomedical Engineering (1st Edition ed). Ed. Perumal Nithiarasu, Rainald Lohner, Raoul van Loon, Igor Sazonov and Xianghua Xie. Alexandria, VA: All American Printing, Inc., 2011. 19-22.
isbn:9780956291417

PY - 2011/3/30

Y1 - 2011/3/30

N2 - We propose a differential geometry based multiscale paradigm for the description and analysis of aqueous chemical, biological systems, such as protein complex, molecular motors, ion channels, and PEM fuel cells. Our multiscale paradigm provides a macroscopic continuum description of the fluid or solvent, a microscopic discrete description of the macromolecule, a differential geometric formulation of the micro-macro interface, and a mixed micro-macro description of the electrostatic interaction. In the proposed framework, we have derived four types of governing equations for different parts of complex systems: fluid dynamics, molecular dynamics, electrostatic interactions, and surface dynamics. These four types of governing equations are generalized Navier–Stokes equations, Newton’s equations, generalized Poisson or Poisson–Boltzmann equations, and hypersurface evolution equations. For systems far from equilibrium, coupled geometric evolution equations, generalized Navier–Stokes equations, Newton’s equations, and Poisson–Nernst–Planck (PNP) equations are formulated. For excessively large chemical and biological systems, we replace the expensive molecular dynamics with a macroscopic elastic description and develop alternative differential geometry based fluid-electroelastic models.

AB - We propose a differential geometry based multiscale paradigm for the description and analysis of aqueous chemical, biological systems, such as protein complex, molecular motors, ion channels, and PEM fuel cells. Our multiscale paradigm provides a macroscopic continuum description of the fluid or solvent, a microscopic discrete description of the macromolecule, a differential geometric formulation of the micro-macro interface, and a mixed micro-macro description of the electrostatic interaction. In the proposed framework, we have derived four types of governing equations for different parts of complex systems: fluid dynamics, molecular dynamics, electrostatic interactions, and surface dynamics. These four types of governing equations are generalized Navier–Stokes equations, Newton’s equations, generalized Poisson or Poisson–Boltzmann equations, and hypersurface evolution equations. For systems far from equilibrium, coupled geometric evolution equations, generalized Navier–Stokes equations, Newton’s equations, and Poisson–Nernst–Planck (PNP) equations are formulated. For excessively large chemical and biological systems, we replace the expensive molecular dynamics with a macroscopic elastic description and develop alternative differential geometry based fluid-electroelastic models.

KW - Differential geometry based multiscale modeling

KW - Ion channels

KW - Molecular dynamics

KW - Proteins

KW - Solvation analysis

UR - http://www.compbiomed.net/2011/cmbe-proceedings.htm

M3 - Chapter

BT - Proceedings of CMBE: 2nd International Conference on Computational & Mathematical Biomedical Engineering

ER -