title: Challenges in numerical simulations of solid-state NMR experiments: spin exchange pulse sequences.
abstract: While simulations are essential for interpretation of solid-state NMR experiments, large spin systems involved in e.g. spin-diffusion experiments and/or dynamic effects like chemical exchange pose great challenges for the numerical simulations, where we typically want to include effects of finite pulses and other external manipulations in the simulation. In this paper, these topics are reviewed and addressed by simple numerical simulations. The numerical simulations comprise a 2-spin simulation of (2)H two-site jumps and a 332-spin simulation of a CHHC experiment for a small protein.
authors.affiliation: Center for Insoluble Protein Structures (inSPIN), Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO), University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. tv@chem.au.dk
authors.forename: Thomas
authors.initials: T
authors.lastname: Vosegaard
mesh_terms: D004058:Diffusion; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry
chemical_list: D011506:Proteins