Large-scale magnetic resonance simulations: A tutorial
Large-scale magnetic resonance simulations: A tutorial
Computational modeling is becoming an essential tool in magnetic resonance to design and optimize experiments, test the performance of theoretical models, and interpret experimental data. Recent theoretical research and software development made possible simulations of large spin systems, for example, proteins with thousands of spins, in reasonable time. In the last few years, the Fokker–Planck formalism also re-emerged due to its ability to handle spatial dynamics. The purpose of this tutorial is to describe advantages and disadvantages of the most common formalisms, the latest developments and strategies to improve the computational efficiency, and to guide users in the setting up of a simulation using the Spinach software.
691-717
Concilio, Maria Grazia
a28efff1-e031-475b-afbc-10129875c879
1 August 2020
Concilio, Maria Grazia
a28efff1-e031-475b-afbc-10129875c879
Concilio, Maria Grazia
(2020)
Large-scale magnetic resonance simulations: A tutorial.
Magnetic Resonance in Chemistry, 58 (8), .
(doi:10.1002/mrc.5018).
Abstract
Computational modeling is becoming an essential tool in magnetic resonance to design and optimize experiments, test the performance of theoretical models, and interpret experimental data. Recent theoretical research and software development made possible simulations of large spin systems, for example, proteins with thousands of spins, in reasonable time. In the last few years, the Fokker–Planck formalism also re-emerged due to its ability to handle spatial dynamics. The purpose of this tutorial is to describe advantages and disadvantages of the most common formalisms, the latest developments and strategies to improve the computational efficiency, and to guide users in the setting up of a simulation using the Spinach software.
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Accepted/In Press date: 9 March 2020
e-pub ahead of print date: 15 March 2020
Published date: 1 August 2020
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Local EPrints ID: 442914
URI: http://eprints.soton.ac.uk/id/eprint/442914
ISSN: 0749-1581
PURE UUID: 653cce80-d1da-4884-b2aa-ffe714ffbc71
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Date deposited: 31 Jul 2020 16:30
Last modified: 17 Mar 2024 12:41
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Author:
Maria Grazia Concilio
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