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Interaction of [Ile7]angiotensin III with dodecylphosphocholine micelles: NMR and molecular dynamics studies
Author(s) -
Patel Anant B.,
Srivastava Sudha,
Phadke Ratna S.
Publication year - 1999
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199904)37:4<279::aid-mrc451>3.0.co;2-6
Subject(s) - chemistry , molecular dynamics , micelle , two dimensional nuclear magnetic resonance spectroscopy , molecule , nuclear magnetic resonance spectroscopy , relaxation (psychology) , nmr spectra database , chemical shift , proton nmr , aqueous solution , fluorine 19 nmr , computational chemistry , stereochemistry , spectral line , organic chemistry , psychology , social psychology , physics , astronomy
The conformation of [Ile7]angiotensin III wasstudied in aqueous and micellar[dodecylphosphocholine(DPC)] media by 2D NMR andmolecular dynamics (MD) simulation techniques. Completeresonance assignments were made using a combination ofDQF‐COSY, TOCSY and ROESY or NOESY spectra. The NMRparameters, chemical shifts and the pattern of intra‐ andinter‐residue NOEs were used for the characterization ofsecondary structure. Restrained MD simulations with IRMA(iterative relaxation matrix approach)‐refined NMRdistances show that the molecule acquires an extended conformation inwater. However, interaction with DPC micelles induces a bend in themolecule at the Ile4 position. Copyright © 1999 John Wiley &Sons, Ltd.