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Location of proline derivatives in conformational space. II. Theoretical optical activity
Author(s) -
Madison Vincent,
Schellman John
Publication year - 1970
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1970.360090503
Subject(s) - chemistry , chromophore , computational chemistry , space (punctuation) , basis (linear algebra) , proline , experimental data , coupling (piping) , chemical physics , statistical physics , physics , amino acid , photochemistry , computer science , materials science , biochemistry , statistics , geometry , mathematics , operating system , metallurgy
The coupling of theoretical optical calculations with experimental data provides a check of the validity of the theory or provides conformational information. The theory was validated by studies in which the approximate conformation was located independently. These studies have shown that a theory restricted to the two lowest energy transitions for each chromophore gives qualitative agreement with experiment. On the other hand, for some of the proline derivatives, the theoretical treatment allows detailed conformational assignments. Both successes and failures in correlating theory with experiment are discussed. The results presented provide a basis for assessing the prospects for relating protein and polypeptide optical activity to their conformations.