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• W2797410384 abstract "In this work, we use ab initio molecular dynamics simulations to elucidate the electronic properties of three hydrated zwitterionic amino acids, namely proline, hydroxyproline, and alanine, the former two forming an important constituent of collagen. In all three systems, we find a substantial amount of charge transfer between the amino acids and surrounding solvent, which, rather surprisingly, also involves the reorganization of electron density near the hydrophobic non-polar groups. Water around proline appears to be slightly more polarized, as reflected by the enhanced water dipole moment in its hydration shell. This observation is also complemented by an examination of the IR spectra of the three systems where there is a subtle red and blue shift in the O–H stretch and bend regions, respectively, for proline. We show that polarizability of these amino acids as revealed by a dipole moment analysis involves a significant enhancement from the solvent and that this also involves non-polar groups. Our results suggest that quantum mechanical effects are likely to be important in understanding the coupling between biomolecules and water in general and in hydrophobic interactions." @default.
• W2797410384 created "2018-04-24" @default.
• W2797410384 creator A5017908661 @default.
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• W2797410384 date "2018-04-10" @default.
• W2797410384 modified "2023-10-18" @default.
• W2797410384 title "Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water" @default.
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• W2797410384 doi "https://doi.org/10.1063/1.5008665" @default.
• W2797410384 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29907069" @default.
• W2797410384 hasPublicationYear "2018" @default.
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