Journal
CHEMICAL PHYSICS LETTERS
Volume 437, Issue 4-6, Pages 272-276Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2007.02.033
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Various methods to parameterize an exciton model of amide I vibrations are suggested and analyzed. In the spirit of a systematic fragmentation scheme, small model peptides are employed as building-blocks to construct the vibrations of a polypeptide. As an example, extensive density functional theory (DFT) calculations at the B3LYP/6-31 +G(d) theoretical level of glycine tripeptide are presented, which serve as reference data for testing various approximate schemes. The combination of a DFT description of next-neighbor interactions via dipeptide building blocks combined with an electrostatic model to account for the long-range interactions appears as a promising approach to achieve spectroscopic accuracy at low computational cost. (c) 2007 Elsevier B.V. All rights reserved.
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