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20231223031332.0 |
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231223s2004 xx ||||| 00| ||eng c |
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|a pubmed24n0479.xml
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|a (DE-627)NLM143638971
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|a (NLM)14648626
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|a DE-627
|b ger
|c DE-627
|e rakwb
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| 041 |
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|a eng
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| 100 |
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|a Beke, Tamás
|e verfasserin
|4 aut
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|a On the flexibility of beta-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 15.11.2006
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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 full conformational space was explored for an achiral and two chiral beta-peptide models: namely For-beta-Ala-NH2, For-beta-Abu-NH2, and For-beta-Aib-NH2. Stability and conformational properties of all three model systems were computed at different levels of theory: RHF/3-21G, B3LYP/6-311++G(d,p)//RHF/3-21G, B3LYP/6-311++G(d,p), MP2//B3LYP/6-311++G(d,p), CCSD//B3LYP/6-311++G(d,p), and CCSD(T)//B3LYP/6-311++G(d,p). In addition, ab initio E = E(phi, micro, psi) potential energy hypersurfaces of all three models were determined, and their topologies were analyzed to determine the inherent flexibility properties of these beta-peptide models. Fewer points were found and assigned than expected on the basis of Multidimensional Conformational Analysis (MDCA). Furthermore, it has been demonstrated, that the four-dimensional surface, E = E(phi, mu, psi), can be reduced into a three-dimensional one: E = E[phi, f(phi), psi]. This reduction of dimensionality of freedom of motion suggests that beta-peptides are less flexible than one would have thought. This agrees with experimental data published on the conformational properties of peptides composed of beta-amino acid residues
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Oligopeptides
|2 NLM
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|a Peptides
|2 NLM
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|a Csizmadia, Imre G
|e verfasserin
|4 aut
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| 700 |
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|a Perczel, András
|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 285-307
|w (DE-627)NLM098138448
|x 1096-987X
|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:285-307
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|a AR
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|d 25
|j 2004
|e 2
|b 30
|c 01
|h 285-307
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