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- W2074720234 startingPage "3965" @default.
- W2074720234 abstract "Conformational properties of small, flexible peptides are a matter of ongoing interest since they can be considered as models for unfolded proteins. However, the investigation of the conformations of small peptides is challenging as they are ensembles of rapidly interconverting conformers; moreover, the different methods used are prone to different approximations and errors. In order to obtain more reliable results, it is prudent to combine different techniques; here, molecular dynamics (MD) simulations together with nuclear magnetic resonance (NMR), fourier transform IR (FTIR), polarized Raman, and vibrational circular dichroism (VCD) measurements were used to study the conformational propensity of phenylalanine in the tripeptides AFA and GFG, motivated by the relevance of phenylalanine for the self-aggregation of peptides. The results of this analysis indicate that the F residue predominantly populates the β-strand (β) and polyproline II (PPII) conformations in both AFA and GFG. However, while phenylalanine exhibits a propensity for β-strand conformations in GFG (0.40 ≤ β population ≤ 0.69 and 0.29 ≤ PPII population ≤ 0.42), the substitution of terminal glycines with alanine residues induces a higher population of PPII (0.31 ≤ β population ≤ 0.50 and 0.37 ≤ PPII population ≤ 0.57)." @default.
- W2074720234 created "2016-06-24" @default.
- W2074720234 creator A5010114270 @default.
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- W2074720234 creator A5071942997 @default.
- W2074720234 creator A5072135276 @default.
- W2074720234 creator A5089168324 @default.
- W2074720234 date "2010-02-25" @default.
- W2074720234 modified "2023-09-23" @default.
- W2074720234 title "Conformations of Phenylalanine in the Tripeptides AFA and GFG Probed by Combining MD Simulations with NMR, FTIR, Polarized Raman, and VCD Spectroscopy" @default.
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- W2074720234 doi "https://doi.org/10.1021/jp907502n" @default.
- W2074720234 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20184301" @default.
- W2074720234 hasPublicationYear "2010" @default.
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