title: Analysis of proton-proton transfer dynamics in rotating solids and their use for 3D structure determination.
abstract: A detailed analysis of proton-proton-transfer dynamics under magic angle spinning NMR is presented. Results obtained on model compounds are evaluated under different experimental conditions and NMR mixing schemes. It is shown that the resulting buildup rates can be interpreted in terms of internuclear proton-proton distances provided that an appropriate theoretical description is chosen. As demonstrated in two test applications, these dependencies can be used in the context of a three-dimensional structure determination in the solid state.
authors.affiliation: Max-Planck-Institute for Biophysical Chemistry, Department of NMR-Based Structural Biology, 37077 Göttingen, Germany.
authors.forename: Adam
authors.initials: A
authors.lastname: Lange
authors.forename: Karsten
authors.initials: K
authors.lastname: Seidel
authors.forename: Laurent
authors.initials: L
authors.lastname: Verdier
authors.forename: Sorin
authors.initials: S
authors.lastname: Luca
authors.forename: Marc
authors.initials: M
authors.lastname: Baldus
mesh_terms: D000409:Alanine / Q000737:chemistry; D002247:Carbon Isotopes; D005998:Glycine / Q000737:chemistry; D006639:Histidine / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D009842:Oligopeptides / Q000737:chemistry*; D011487:Protein Conformation; D011522:Protons; D011789:Quantum Theory; D014633:Valine / Q000737:chemistry
chemical_list: D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D009842:Oligopeptides; D011522:Protons; D006639:Histidine; D014633:Valine; D000409:Alanine; D005998:Glycine