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- W2042632746 abstract "All-atom molecular dynamics simulations for a single molecule of Leu-Enkephalin in aqueous solution have been used to study the role of the water network during the formation of β-turns. We give a detailed account of the intramolecular hydrogen bonding, the water-peptide hydrogen bonding, and the orientation and residence times of water molecules focusing on the short critical periods of transition to the stable β-turns. These studies suggest that, when intramolecular hydrogen bonding between the first and fourth residue of the β-turn is not present, the disruption of the water network and the establishment of water bridges constitute decisive factors in the formation and stability of the β-turn. Finally, we provide possible explanations and mechanisms for the formations of different kinds of β-turns." @default.
- W2042632746 created "2016-06-24" @default.
- W2042632746 creator A5003895516 @default.
- W2042632746 creator A5014283781 @default.
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- W2042632746 date "2004-08-23" @default.
- W2042632746 modified "2023-10-16" @default.
- W2042632746 title "Water network dynamics at the critical moment of a peptide’s β-turn formation: A molecular dynamics study" @default.
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- W2042632746 doi "https://doi.org/10.1063/1.1780152" @default.
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