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Predicting partition coefficients for isomeric diastereoisomers of some tripeptide analogs
Author(s) -
Bodor Nicholas,
Huang MingJu
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540121004
Subject(s) - diastereomer , tripeptide , ovality , chemistry , partition coefficient , dipole , computational chemistry , octanol , stereochemistry , organic chemistry , amino acid , biochemistry , structural engineering , engineering
The octanol‐water partition coefficients (Log P) of tripeptide diastereoisomers have been calculated by our recently developed method for predicting Log P from the results of AM1 semiempirical calculations. This method can distinguish different diastereoisomers. The differences arise from variations in molecular conformation, which lead to significant differences in the dipole moment and ovality of the different diastereoisomers.