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231223s2004 xx ||||| 00| ||eng c |
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|a pubmed25n0479.xml
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|a (NLM)14648616
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Lee, Ho-Jin
|e verfasserin
|4 aut
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|a Computational study of conformational preferences of thioamide-containing azaglycine peptides
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|c 2004
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 13.04.2004
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc.
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|a The effect of thioamide substitution on the conformational stability of an azaglycine-containing peptide, For-AzaGly-NH2 (1), was investigated for the sake of finding possible applications by using ab initio and DFT methods. As model compounds, For-[psiCSNH]-AzaGly-NH2 (2), For-AzaGly-[psiCSNH]-NH2 (3), and For-[psiCSNH]-AzaGly-[psiCSNH]-NH2 (4) were used. Two-dimensional phi-psi potential energy surfaces (PESs) for 2-4 were calculated at the B3LYP/6-31G*//HF/6-31G* level in gas (epsilon = 1.0) and in water (epsilon = 78.4) by applying the isodensity polarizable continuum model (IPCM) method. On the basis of these PESs, the minimum energy conformations for 2-4 were characterized at the B3LYP level with 6-31G*, 6-311G**, and 6-31+G** basis sets. The remarkable structural effect of thioamide substitution for 2-4 is that beta-strand structure is observed as a global or local minimum. The minima of 2-4 are also compared with those for glycine and thioamide-containing glycine peptides. Our theoretical results demonstrate that compounds 2-4 would be used to design controllable secondary structures
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Peptides
|2 NLM
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|a Thioamides
|2 NLM
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|a Glycine
|2 NLM
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|a TE7660XO1C
|2 NLM
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| 700 |
1 |
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|a Kim, Jong Hyun
|e verfasserin
|4 aut
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| 700 |
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|a Jung, Hee Jung
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kim, Kun-Young
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kim, Eun-Jung
|e verfasserin
|4 aut
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| 700 |
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|a Choi, Young-Sang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yoon, Chang-Ju
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 2 vom: 30. Jan., Seite 169-78
|w (DE-627)NLM098138448
|x 0192-8651
|7 nnns
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| 773 |
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|g volume:25
|g year:2004
|g number:2
|g day:30
|g month:01
|g pages:169-78
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