Back to Search
Start Over
The Smoluchowski diffusion equation for structured macromolecules near structured surfaces
- Source :
- The Journal of Chemical Physics. 112:5488-5498
- Publication Year :
- 2000
- Publisher :
- AIP Publishing, 2000.
-
Abstract
- Beginning with the molecular-based Fokker–Planck equation obtained previously [M. H. Peters, J. Chem. Phys. 110, 528 (1999); J. Stat. Phys. 94, 557 (1999)], the Smoluchowski diffusion equation is derived here to describe the spatial and orientational dynamics of molecularly structured macromolecules near molecularly structured surfaces. The formal scaling and perturbation methods employed allow the establishment of definite limits on the use of the Smoluchowski equation when surfaces are present. It is shown that the Smoluchowski equation reduces to that given previously [D. W. Condiff and J. S. Dahler, J. Chem. Phys. 44, 3988 (1966)] in the absence of external surfaces. A specific example application is given involving a spherical macromolecule with electrostatic charge segments near a planar surface with an arbitrary charge distribution. Finally, we show that the short-time solution to the Smoluchowski equation obtained here yields a Brownian dynamics method consistent with that given previously [E. Dickinson, S. A. Allison, and J. A. McCammon, J. Chem. Soc. Faraday Trans. 2 81, 591 (1985)] for orientable, interacting Brownian particles. This study has applications to problems involving site-specific adsorption of orientable, structured Brownian particles, such as association or adsorption of biological macromolecules to cellular surfaces and enzyme–substrate docking kinetics, to name a few.
- Subjects :
- Surface diffusion
Diffusion equation
Smoluchowski coagulation equation
Chemistry
General Physics and Astronomy
Charge density
Electric charge
Condensed Matter::Soft Condensed Matter
symbols.namesake
Quantum mechanics
Brownian dynamics
symbols
Fokker–Planck equation
Physical and Theoretical Chemistry
Brownian motion
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 112
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi...........db285c7c14b163af760e5c42c6bd9e83