Versatile NMR simulations using SIMPSON

Dennis Wilkens Juhl; Zdenek Tosner; Thomas Vosegaard

doi:10.1016/bs.arnmr.2019.12.001

Versatile NMR simulations using SIMPSON

Dennis Wilkens Juhl, Zdenek Tosner, Thomas Vosegaard

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

21 Citationer (Scopus)

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Abstract

This chapter provides a number of examples of numerical simulations in NMR. Main focus is on advanced simulations in solid-state NMR using the widely used SIMPSON simulation package. The chapter starts with introductory examples providing a gentle introduction to SIMPSON and various concepts of solid-state NMR. Following the introduction is a demonstration on how SIMPSON can interact with SIMMOL for setting up spin systems of protein spin systems. Finally, we demonstrate how the versatile Tcl interface of SIMPSON can be used to expand the capabilities of SIMPSON, here exemplified by simulations of chemical exchange. The examples demonstrate that SIMPSON may be regarded a “virtual NMR spectrometer”.

Originalsprog	Engelsk
Tidsskrift	Annual Reports on N M R Spectroscopy
Vol/bind	100
Nummer	Chapter One
Sider (fra-til)	1-59
Antal sider	59
ISSN	0066-4103
DOI	https://doi.org/10.1016/bs.arnmr.2019.12.001
Status	Udgivet - 2020

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10.1016/bs.arnmr.2019.12.001

Versatile NMR simulations using SIMPSONAccepteret manuskript, 5,18 MBLicens: CC BY-NC-ND

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Citationsformater

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AB - This chapter provides a number of examples of numerical simulations in NMR. Main focus is on advanced simulations in solid-state NMR using the widely used SIMPSON simulation package. The chapter starts with introductory examples providing a gentle introduction to SIMPSON and various concepts of solid-state NMR. Following the introduction is a demonstration on how SIMPSON can interact with SIMMOL for setting up spin systems of protein spin systems. Finally, we demonstrate how the versatile Tcl interface of SIMPSON can be used to expand the capabilities of SIMPSON, here exemplified by simulations of chemical exchange. The examples demonstrate that SIMPSON may be regarded a “virtual NMR spectrometer”.

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