title: Assessing the two-body diffusion tensor calculated by the bead models.
abstract: The diffusion tensor of complex macromolecules in Stokes flow is often approximated by the bead models. The bead models are known to reproduce the experimental diffusion coefficients of a single macromolecule, but the accuracy of their calculation of the whole multi-body diffusion tensor, which is important for Brownian dynamics simulations, has not been closely investigated. As a first step, we assess the accuracy of the bead model calculated diffusion tensor of two spheres. Our results show that the bead models produce very accurate diffusion tensors for two spheres where a reasonable number of beads are used and there is no bead overlap.
authors.affiliation: Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA. nuwang@ucsd.edu
authors.forename: Nuo
authors.initials: N
authors.lastname: Wang
authors.forename: Gary A
authors.initials: GA
authors.lastname: Huber
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon
mesh_terms: D004058:Diffusion; D046911:Macromolecular Substances / Q000737:chemistry*; D062105:Molecular Docking Simulation
chemical_list: D046911:Macromolecular Substances