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Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules.

Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules.

Authors :
Derreumaux, P.
Derrar, S.
Sekkal-Rahal, M.
Springborg, M.
Source :
Journal of Molecular Modeling; Aug2014, Vol. 20 Issue 8, p1-12, 12p
Publication Year :
2014

Abstract

The first hyperpolarizabilities β of the natural aromatic amino acids tryptophan and tyrosine have been investigated using several methods and basis sets. Some of the theoretical results obtained were compared to the only experimental hyper-Rayleigh scattering data available. The sensitivity of tryptophan to its local environment was analyzed by constructing two-dimensional potential energy plots around the dipeptide tryptophan-lysine. Static hyperpolarizabilities β(0) of the found minima were calculated by a second-order Møller-Plesset (MP2) method in combination with the 6-31 + G(d) basis set. Moreover, the efficiency of tryptophan and those of a series of unnatural amino acids as endogenous probe molecules were tested by calculating the nonlinear responses of some peptides. Impressive results were obtained for the amino acid ALADAN, which shows significantly improved nonlinear performance compared to other amino acids with weak nonlinear responses. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
16102940
Volume :
20
Issue :
8
Database :
Complementary Index
Journal :
Journal of Molecular Modeling
Publication Type :
Academic Journal
Accession number :
97564570
Full Text :
https://doi.org/10.1007/s00894-014-2388-0