title: Continuum simulations of acetylcholine diffusion with reaction-determined boundaries in neuromuscular junction models.
abstract: The reaction-diffusion system of the neuromuscular junction has been modeled in 3D using the finite element package FEtk. The numerical solution of the dynamics of acetylcholine with the detailed reaction processes of acetylcholinesterases and nicotinic acetylcholine receptors has been discussed with the reaction-determined boundary conditions. The simulation results describe the detailed acetylcholine hydrolysis process, and reveal the time-dependent interconversion of the closed and open states of the acetylcholine receptors as well as the percentages of unliganded/monoliganded/diliganded states during the neuro-transmission. The finite element method has demonstrated its flexibility and robustness in modeling large biological systems.
authors.affiliation: Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California-San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0365, USA. ycheng@mccammon.ucsd.edu
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Cheng
authors.forename: Jason K
authors.initials: JK
authors.lastname: Suen
authors.forename: Zoran
authors.initials: Z
authors.lastname: Radić
authors.forename: Stephen D
authors.initials: SD
authors.lastname: Bond
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Holst
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon
mesh_terms: D000109:Acetylcholine / Q000737:chemistry / Q000493:pharmacokinetics* / Q000494:pharmacology; D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D003198:Computer Simulation; D004058:Diffusion; D006868:Hydrolysis; D008956:Models, Chemical; D008959:Models, Neurological; D009469:Neuromuscular Junction / Q000737:chemistry / Q000502:physiology*; D011978:Receptors, Nicotinic / Q000737:chemistry / Q000378:metabolism; D013569:Synapses / Q000502:physiology; D009435:Synaptic Transmission / Q000502:physiology*; D014018:Tissue Distribution
chemical_list: D011978:Receptors, Nicotinic; D000110:Acetylcholinesterase; D000109:Acetylcholine