Hybrid finite element and Brownian dynamics method for charged particles

Diffusion is often the rate-determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. A previous study introduced a new hybrid diffus...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-04, Vol.144 (16), p.164107-164107
Main Authors: Huber, Gary A., Miao, Yinglong, Zhou, Shenggao, Li, Bo, McCammon, J. Andrew
Format: Article
Language:English
Subjects:
Biological activity
CHARGED PARTICLES
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
DIFFUSION
Diffusion rate
FINITE ELEMENT METHOD
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
Methods
ONE-DIMENSIONAL CALCULATIONS
STOCHASTIC PROCESSES
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Summary:Diffusion is often the rate-determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. A previous study introduced a new hybrid diffusion method that couples the strengths of each of these two methods, but was limited by the lack of interactions among the particles; the force on each particle had to be from an external field. This study further develops the method to allow charged particles. The method is derived for a general multidimensional system and is presented using a basic test case for a one-dimensional linear system with one charged species and a radially symmetric system with three charged species.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4947086