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A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides

Aliev, AE; Courtier-Murias, D; Bhandal, S; Zhou, S; (2010) A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides. CHEM COMMUN , 46 (5) 695 - 697. 10.1039/b910499b.

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Abstract

A combined experimental-computational method is reported for structure and dynamics elucidations of highly flexible open chain molecules in the solution state.

Type: Article
Title: A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides
DOI: 10.1039/b910499b
Keywords: FORCE-FIELD, PEPTIDE BACKBONE, NMR-SPECTROSCOPY, SIMULATIONS, STRATEGIES, PROTEINS, ALANINE, WATER
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/139608
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