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Quantum conformational studies of model molecules in relation to collagenic structures: Effect of nature and location of aliphatic residues in (gly‐ R 2 ‐pro) n and (gly‐pro‐ R 3 ) n sequences
Author(s) -
Cabrol D.,
Broch H.,
Vasilescu D.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280714
Subject(s) - chemistry , residue (chemistry) , branching (polymer chemistry) , side chain , macromolecule , quantum chemical , stereochemistry , molecule , quantum , computational chemistry , polymer , biochemistry , organic chemistry , quantum mechanics , physics
We present here some original results of quantum conformational analysis (PCILO computations) on Gly‐ R 2 ‐ R 3 repeating sequences which incorporate one prolyl and one aliphatic residue. These results permit us to discuss. (1) the correlation between the side‐chain and main‐chain conformation; (2) the effect of residue branching on the side‐chain mobility; (3) the influence of the residue location on the intrachain and interchain interactions. Taking into account contributions from others, our results allow us to propose the following hypothesis. In the case of γ‐branched residues in location R 3 , a cooperative effect between secondary and tertiary structures may take place. This effect seems to favor the triple helical stereostructure typical of collagenic macromolecules rather than less ordered structures. This hypothesis gives a rational explanation of the specific behavior of the synthetic polytripeptide poly(Gly‐Pro‐Leu).