Effects of Hydration on the Conformational Behavior of Flexible Molecules with Two Charge Centers
| Autor: | Melanie M. Britton, Helen Abbott, Roy L. Johnston, John C. Hey |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Work (thermodynamics) 010304 chemical physics Chemistry Biomolecule Charge (physics) 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion chemistry.chemical_compound Chain (algebraic topology) Chemical physics 0103 physical sciences Molecule Carboxylate Physical and Theoretical Chemistry Alkyl |
| Zdroj: | The journal of physical chemistry. A. 124(26) |
| ISSN: | 1520-5215 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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