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• W2330621114 endingPage "6660" @default.
• W2330621114 startingPage "6653" @default.
• W2330621114 abstract "A combined simulation and experimental study was performed to investigate how methanol affects the structure of a model peptide BBA5. BBA5 forms a stable β-hairpin-α-helix structure in aqueous solutions. Molecular dynamics simulations were performed in water and methanol/water solutions using all-atom explicit models. NMR experiments were used to test the calculated results. The combined theoretical and experimental studies suggest that methanol strengthens the interactions between the polar backbone of the peptide and thus enhances the secondary structure formation; at the same time methanol weakens the hydrophobic interactions and results in an expansion of the hydrophobic core and an increase in gyration." @default.
• W2330621114 created "2016-06-24" @default.
• W2330621114 creator A5021110394 @default.
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• W2330621114 date "2011-05-02" @default.
• W2330621114 modified "2023-10-16" @default.
• W2330621114 title "Methanol Strengthens Hydrogen Bonds and Weakens Hydrophobic Interactions in Proteins – A Combined Molecular Dynamics and NMR study" @default.
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• W2330621114 doi "https://doi.org/10.1021/jp111448a" @default.
• W2330621114 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21534580" @default.
• W2330621114 hasPublicationYear "2011" @default.
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