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Algorithm for rigid-body Brownian dynamics

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dc.contributor.authorGordon, Daniel
dc.contributor.authorHoyles, Matthew
dc.contributor.authorChung, Shin-Ho
dc.date.accessioned2015-12-07T22:45:06Z
dc.date.issued2009
dc.date.updated2016-02-24T11:42:20Z
dc.description.abstractWe present an algorithm for performing rigid-body Brownian dynamics that can take into account the hydrodynamic properties (translational and rotational friction tensors and the coupling between them) of each rigid body. In the zero temperature limit, the error term scales as Δ4 for time step Δ, while at nonzero temperatures the error scaling is Δ5/2. We test the algorithm by applying it to a molecule of four-aminopyridine in water. We intend to use the algorithm to model the interaction between biological ion channels and other channel blocker molecules, but it may also have applicability to modeling other small particles such as colloids or nanoparticles.
dc.identifier.issn1539-3755
dc.identifier.urihttp://hdl.handle.net/1885/25481
dc.publisherAmerican Physical Society
dc.sourcePhysical Review E-Statistical, Nonlinear and Soft Matter Physics
dc.subjectKeywords: Aminopyridines; Biological ion channels; Brownian Dynamics; Channel blockers; Error terms; Hydrodynamic properties; Nonzero temperature; Rigid body; Rotational friction; Small particles; Time step; Zero temperatures; Brownian movement; Algorithms
dc.titleAlgorithm for rigid-body Brownian dynamics
dc.typeJournal article
local.bibliographicCitation.lastpage066703/12
local.bibliographicCitation.startpage066703/1
local.contributor.affiliationGordon, Daniel, College of Medicine, Biology and Environment, ANU
local.contributor.affiliationHoyles, Matthew, College of Medicine, Biology and Environment, ANU
local.contributor.affiliationChung, Shin-Ho, College of Medicine, Biology and Environment, ANU
local.contributor.authoruidGordon, Daniel, u3564616
local.contributor.authoruidHoyles, Matthew, u9301728
local.contributor.authoruidChung, Shin-Ho, u8809509
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor060110 - Receptors and Membrane Biology
local.identifier.ariespublicationu8611701xPUB38
local.identifier.citationvolume80
local.identifier.doi10.1103/PhysRevE.80.066703
local.identifier.scopusID2-s2.0-73649131975
local.identifier.thomsonID000273228000086
local.type.statusPublished Version

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