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Large-scale NMR simulations in liquid state: A tutorial.

ABSTRACT: Liquid state nuclear magnetic resonance is the only class of magnetic resonance experiments for which the simulation problem is solved comprehensively for spin systems of any size. This paper contains a practical walkthrough for one of the many available simulation packages - Spinach. Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes, and hydrodynamics. This paper is a gentle introduction written with a PhD student in mind.

SUBMITTER: Kuprov I

PROVIDER: S-EPMC6001792 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature

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Large-scale NMR simulations in liquid state: A tutorial.

Kuprov Ilya I

Magnetic resonance in chemistry : MRC 20171127 6

Liquid state nuclear magnetic resonance is the only class of magnetic resonance experiments for which the simulation problem is solved comprehensively for spin systems of any size. This paper contains a practical walkthrough for one of the many available simulation packages - Spinach. Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes, and hydrodynamics. This p ...[more]

PMID: 28873503

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Large-scale NMR simulations in liquid state: A tutorial.

Publications

Large-scale NMR simulations in liquid state: A tutorial.

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