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Understanding selenocysteine through conformational analysis, proton affinities, acidities and bond dissociation energies
Author(s) -
Kaur Damanjit,
Sharma Punita,
Bharatam Prasad V.,
Kaur Mondeep
Publication year - 2007
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.21556
Subject(s) - selenocysteine , conformational isomerism , chemistry , proton affinity , affinities , intramolecular force , hydrogen bond , bond dissociation energy , dissociation (chemistry) , density functional theory , gas phase , potential energy surface , computational chemistry , proton , stereochemistry , crystallography , molecule , protonation , organic chemistry , ion , cysteine , enzyme , physics , quantum mechanics
Density functional methods have been employed to characterize the gas phase conformations of selenocysteine. The 33 stable conformers of selenocysteine have been located on the potential energy surface using density functional B3LYP/6‐31+G* method. The conformers are analyzed in terms of intramolecular hydrogen bonding interactions. The proton affinity, gas phase acidities, and bond dissociation energies have also been evaluated for different reactive sites of selenocysteine for the five lowest energy conformers at B3LYP/6‐311++G*//B3LYP/6‐31+G* level. Evaluation of these intrinsic properties reflects the antioxidant activity of selenium in selenocysteine. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008