Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 785, Issue 1-3, Pages 176-181Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2005.10.009
Keywords
beta-aminoacids; conformational analysis; molecular dynamics; peptides; 1H NMR
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Molecular dynamics simulations carried out on short linear peptides incorporating P-Ala residues, namely Boc-beta-Ala-Phe-OMe (1) and Boc-Met-beta-Ala-Phe-OMe (2), reveal a markedly different conformational-dynamical behaviour. The tripeptide (2), showing free energy minima deeper than the dipeptide is predicted to be characterized by long-lived conformers. The present theoretical results may help in rationalizing experimental (IR, NMR) results on (1) and (2) and definitely show the importance of a dynamical approach for a correct interpretation and prediction of the conformational behaviour in solution even for relatively small molecules. (c) 2005 Elsevier B.V. All rights reserved.
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