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• W2023352927 abstract "We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum of their individual dipole moments. These waters are found to be more stable than in bulk solvent. On the other hand, individual water molecules that interact with the backbone lower the dipole moment of the helix/water complex to below that of the helix itself. Small clusters of waters at the termini increase the dipole moments of the helix/water aggregates, but the effect diminishes as more waters are added. We discuss the somewhat complex behavior of the helix with the discrete waters in the continuum models." @default.
• W2023352927 created "2016-06-24" @default.
• W2023352927 creator A5011861467 @default.
• W2023352927 creator A5041166119 @default.
• W2023352927 date "2012-01-23" @default.
• W2023352927 modified "2023-09-23" @default.
• W2023352927 title "Aqueous Solvation of Polyalanine α-Helices with Specific Water Molecules and with the CPCM and SM5.2 Aqueous Continuum Models Using Density Functional Theory" @default.
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• W2023352927 doi "https://doi.org/10.1021/jp209177u" @default.
• W2023352927 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3271136" @default.
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