A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides.
A combined experimental-computational method is reported for structure and dynamics elucidations of highly flexible open chain molecules in the solution state.
Aliev
Abil E
AE
Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ. a.e.aliev@ucl.ac.uk
Courtier-Murias
Denis
D
Bhandal
Simrath
S
Zhou
Shen
S
D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009842:Oligopeptides / Q000737:chemistry*; D010865:Pilot Projects; D011789:Quantum Theory; D012996:Solutions
D009842:Oligopeptides; D012996:Solutions