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Dielectric and vibrational properties of amino acids

Tulip, P.R.; Clark, S.J.

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P.R. Tulip


We calculate polarizabilitytensors and normal mode frequencies for the amino acids alanine, leucine, isoleucine, and valine using density functionalperturbation theory implemented within the plane wave pseudopotential framework. It is found that the behavior of the electron density under external fields depends to a large extent on the geometrical structure of the molecule in question, rather than simply on the constituent functional groups. The normal modes are able to help distinguish between the different types of intramolecular hydrogen bonding present, and help to explain why leucine is found in the zwitterionic form for the gaseous phase. Calculated IR spectra show a marked difference between those obtained for zwitterionic and nonzwitterionic molecules. These differences can be attributed to the different chemical and hydrogen bonds present. Effective dynamical charges are calculated, and compared to atomic charges obtained from Mulliken population analysis. It is found that disagreement exists, largely due to the differing origins of these quantities.


Tulip, P., & Clark, S. (2004). Dielectric and vibrational properties of amino acids. The Journal of Chemical Physics, 121(11), 5201-5210.

Journal Article Type Article
Acceptance Date Jun 18, 2004
Publication Date Sep 15, 2004
Deposit Date Jan 31, 2012
Publicly Available Date Aug 18, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 121
Issue 11
Pages 5201-5210


Published Journal Article (616 Kb)

Copyright Statement
© 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 121, 5201 (2004) and may be found at

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