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- W3080696411 abstract "Abstract Twenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied at the mPW2-PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one explicit water molecule. Implicit solvation brings the conformers closer in energy, whereas explicit monosolvation significantly extends the range of stability of the complexes. Thus, interaction with a single water molecule preferentially stabilises some conformers over others. The most stable conformer in the gas phase remains the most stable in implicit solvation and explicit monosolvation, though the third most stable conformer in the gas phase is nearly isoenergetic in implicit solvation. The two most stable monohydrated complexes are based on the folded most stable conformer in the gas phase and only differ slightly in the orientation of the water molecule. The water molecule increases the foldedness of these structures by bridging the carboxylic acid group and phenyl OH." @default.
- W3080696411 created "2020-09-01" @default.
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- W3080696411 date "2020-11-01" @default.
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- W3080696411 title "A computational study of TyrGly hydration" @default.
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- W3080696411 doi "https://doi.org/10.1016/j.comptc.2020.113011" @default.
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