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Full-Text Articles in Physical Sciences and Mathematics
Efficient Coarse-Grained Brownian Dynamics Simulations For Dna And Lipid Bilayer Membrane With Hydrodynamic Interactions, Szu-Pei Fu
Dissertations
The coarse-grained molecular dynamics (CGMD) or Brownian dynamics (BD) simulation is a particle-based approach that has been applied to a wide range of biological problems that involve interactions with surrounding fluid molecules or the so-called hydrodynamic interactions (HIs). From simple biological systems such as a single DNA macromolecule to large and complicated systems, for instances, vesicles and red blood cells (RBCs), the numerical results have shown outstanding agreements with experiments and continuum modeling by adopting Stokesian dynamics and explicit solvent model. Finally, when combined with fast algorithms such as the fast multipole method (FMM) which has nearly optimal complexity in …
Fast Algorithms For Brownian Dynamics Simulation With Hydrodynamic Interactions, Zhi Liang
Fast Algorithms For Brownian Dynamics Simulation With Hydrodynamic Interactions, Zhi Liang
Dissertations
In the Brownian dynamics simulation with hydrodynamic interactions, one needs to generate the total displacement vectors of Brownian particles consisting of two parts: a deterministic part which is proportional to the product of the Rotne-Prager-Yamakawa (RPY) tensor D [1, 2] and the given external forces F; and a hydrodynamically correlated random part whose covariance is proportional to the RPY tensor. To be more precise, one needs to calculate Du for a given vector u and compute √Dv for a normally distributed random vector v. For an arbitrary N-particle configuration, D is a 3N x 3N matrix and u, v are …