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Solvent effect and librational entropy calculations on N ‐acetylalanylglycine amide
Author(s) -
Sapse AnneMarie,
Jain Duli C.,
De Gale Denyse,
Wu T. C.
Publication year - 1990
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.540110506
Subject(s) - amide , computational chemistry , solvent , chemistry , entropy (arrow of time) , configuration entropy , solvent effects , thermodynamics , physics , organic chemistry
Entropy and solvent effects are calculated for some conformations of Ala‐Gly. The inclusion of these effects in energy calculations show the β II type structure to be the most stable.