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note
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The separated "frozen" structures are subjected to DFT minimization to obtain the structures shown in Figure 5b,d.
-
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47
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1642273782
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note
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2O molecule to the deprotonated monomer. Entropy change scales with binding energy, and since the dialanine dimer is bound more than twice as strongly as each water of hydration, an entropy change 75% larger is not unreasonable. This magnitude of entropy change is also consistent with the much larger change in rotational entropy occurring on dimerization as compared to hydration, the dominate difference in the two processes.
-
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48
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1642348604
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note
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The term "hydrogen bond" is used here very loosely to describe any pairwise interaction between an electron-pair-accepting hydrogen atom and an electron-pair-donating atom without necessarily fulfilling the usual geometrical requirements (length ∼ 2 Å; angle ∼ 180°) used to define a hydrogen bond.
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