ISSN:
1432-2234
Keywords:
Carboxyl
;
Carboxylate dyad
;
Geometry
;
Transferability
;
Crystals
;
Proteins
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Simple models of the -COO− ... HOOC- moiety were studied byab initio and semiempirical MNDO/PM3 methods combined with retrieval from the Cambridge Crystallographic Database and Protein Data Bank in order to check transferability of the non-bonded geometry. We found that the gas-phase O ... O distance (252 pm) elongates in crystals and proteins to 256±14 and 262±27 pm, respectively. C-O ... O-C dihedral angles are much more variable, however, energetically excluded values appear only exceptionally in crystals and less frequently in proteins. Most probably due to packing effects -COO− ... HOOC-conformations, preferred in the gas phase, are poorly populated in crystals
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01119781
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