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Carbopeptoid Folding: Effects of Stereochemistry, Chain Length, and Solvent
Author(s) -
Baron Riccardo,
Bakowies Dirk,
van Gunsteren Wilfred F.
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200454114
Subject(s) - folding (dsp implementation) , solvent polarity , chain (unit) , chemistry , proton , yield (engineering) , solvent , molecular dynamics , polarity (international relations) , crystallography , chemical physics , computational chemistry , physics , thermodynamics , organic chemistry , nuclear physics , astronomy , electrical engineering , engineering , biochemistry , cell
Shaping up nicely : Carbopeptoids with THF rings in their backbone show distinct folding behavior depending on chain length, configuration, and solvent polarity. Molecular dynamics simulations of the folding yield averaged proton–proton distances in good agreement with experimental NOE data. They show, however, that a number of folds are important (b–d), whereas NOE data are usually interpreted in terms of single structures (a).