title: GPU accelerated Monte Carlo simulation of pulsed-field gradient NMR experiments.
abstract: The simulation of diffusion by Monte Carlo methods is often essential to describing NMR measurements of diffusion in porous media. However, simulation timescales must often span hundreds of milliseconds, with large numbers of trajectories required to ensure statistical convergence. Here we demonstrate that by parallelising code to run on graphics processing units (GPUs), these calculations may be accelerated by over three orders of magnitude, opening new frontiers in experimental design and analysis. As such cards are commonly installed on most desktop computers, we expect that this will prove useful in many cases where simple analytical descriptions are not available or appropriate, e.g. in complex geometries or where short gradient pulse approximations do not hold, or for the analysis of diffusion-weighted MRI in complex tissues such as the lungs and brain.
authors.affiliation: Institute of Structural and Molecular Biology, University College London and Birkbeck College, WC1E 6BT, UK. c.waudby@ucl.ac.uk
authors.forename: Christopher A
authors.initials: CA
authors.lastname: Waudby
authors.forename: John
authors.initials: J
authors.lastname: Christodoulou
mesh_terms: D000465:Algorithms; D003196:Computer Graphics / Q000295:instrumentation*; D003198:Computer Simulation; D003201:Computers; D004058:Diffusion; D038524:Diffusion Magnetic Resonance Imaging; D007091:Image Processing, Computer-Assisted; D008279:Magnetic Resonance Imaging; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000706:statistics & numerical data*; D009010:Monte Carlo Method; D015203:Reproducibility of Results; D012984:Software; D014584:User-Computer Interface