The Flexibility of SIMPSON and SIMMOL for Numerical Simulations in Solid- and Liquid-State NMR Spectroscopy

Chapter

Summary

Addressing the need for numerical simulations in the design and interpretation of advanced solid- and liquid-state NMR experiments, we present a number of novel features for numerical simulations based on the SIMPSON and SIMMOL open source software packages. Major attention is devoted to the flexibility of these Tcl-interfaced programs for numerical simulation of NMR experiments being complicated by demands for efficient powder averaging, large spin systems, and multiple-pulse rf irradiation. These features are exemplified by fast simulation of second-order quadrupolar powder patterns using crystallite interpolation, analysis of rotary resonance triple-quantum excitation for quadrupolar nuclei, iterative fitting of MQ-MAS spectra by combination of SIMPSON and MINUIT, simulation of multiple-dimensional PISEMA-type correlation experiments for macroscopically oriented membrane proteins, simulation of Hartman-Hahn polarization transfers in liquid-state NMR, and visualization of the spin evolution under complex composite broad-band excitation pulses.

Keywords

Solid-state NMR Numerical simulations Software Membrane proteins Inorganic materials. 
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Copyright information

© Springer-Verlag Wien 2002

Authors and Affiliations

  1. 1.Interdisciplinary Nanoscience Center (iNANO) and Laboratory for Biomolecular NMR Spectroscopy, Department of Molecular and Structural BiologyUniversity of AarhusAarhus CDenmark

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