Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations
 

Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations

Solid state NMR is widely used to study the orientation and other structural features of proteins and peptides in lipid bilayers. Using data obtained by PISEMA (Polarization Inversion Spin Exchange at Magic Angle) experiments, periodic spectral patterns arise from well-aligned ?-helical molecules. Significant problems in the interpretation of PISEMA spectra may arise for systems that do not form perfectly defined secondary structures, like ?-helices, or the signal pattern is disturbed by...

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