Effects of Hydration on the Conformational Behavior of Flexible Molecules with Two Charge Centers

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Colleges, School and Institutes


The hydration behavior of alkyl-diammonium di-cations and alkyl-dicarboxylate di-anions, of varying alkyl chain length, was examined using basin-hopping (BH) global optimization techniques. For every di-ion investigated, a conformational transition from linear to folded is observed at a critical hydration number, n*, specific to each di-ion. A stepwise hydration study has been undertaken for alkyl-dicarboxylate di-anions in finite water clusters containing 1-12 water molecules, and low-energy structures have been examined for larger water clusters. An even number of carbons in the alkyl chain gives rise to more stable conformations in unhydrated, implicitly solvated, and explicitly solvated conditions. This work provides valuable information on how the hydration of ammonium and carboxylate ions influence larger biomolecules' conformations.


Original languageEnglish
Pages (from-to)5323-5330
Number of pages8
JournalThe Journal of Physical Chemistry A
Issue number26
Early online date5 Jun 2020
Publication statusPublished - 2 Jul 2020

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