Versatile NMR simulations using SIMPSON

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10430154" target="_blank" >RIV/00216208:11310/20:10430154 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/bs.arnmr.2019.12.001" target="_blank" >https://doi.org/10.1016/bs.arnmr.2019.12.001</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/bs.arnmr.2019.12.001" target="_blank" >10.1016/bs.arnmr.2019.12.001</a>

Result language

angličtina

Original language name

Versatile NMR simulations using SIMPSON

Original language description

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 &apos;virtual NMR spectrometer&apos;.

Czech name

—

Czech description

—

Type

C - Chapter in a specialist book

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Book/collection name

Annular Reports on NMR Spectroscopy, Vol 100

ISBN

978-0-12-820972-1

Number of pages of the result

59

Pages from-to

1-59

Number of pages of the book

365

Publisher name

Elsevier Academic Press Inc

Place of publication

San Diego

UT code for WoS chapter

000608821500002