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Effects of Hydration on the Conformational Behavior of Flexible Molecules with Two Charge Centers.
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-06-05 , DOI: 10.1021/acs.jpca.0c02004 Helen E Abbott 1 , John C Hey 1 , Melanie M Britton 1 , Roy L Johnston 1
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-06-05 , DOI: 10.1021/acs.jpca.0c02004 Helen E Abbott 1 , John C Hey 1 , Melanie M Britton 1 , Roy L Johnston 1
Affiliation
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.
中文翻译:
水合对具有两个电荷中心的柔性分子构象行为的影响。
使用盆地跳跃(BH)全局优化技术检查了烷基链长度不同的烷基二铵二阳离子和烷基二羧酸二阴离子的水合行为。对于每个研究的二价离子,在临界水合数n下观察到从线性到折叠的构象转变*,特定于每个di-ion。在包含1至12个水分子的有限水簇中,对二羧酸烷基二阴离子进行了逐步水合研究,并针对较大的水簇检查了低能结构。烷基链中偶数个碳在未水合,隐含溶剂化和明确溶剂化的条件下会产生更稳定的构象。这项工作提供了有关铵和羧酸根离子水合如何影响较大生物分子构象的有价值的信息。
更新日期:2020-07-02
中文翻译:
水合对具有两个电荷中心的柔性分子构象行为的影响。
使用盆地跳跃(BH)全局优化技术检查了烷基链长度不同的烷基二铵二阳离子和烷基二羧酸二阴离子的水合行为。对于每个研究的二价离子,在临界水合数n下观察到从线性到折叠的构象转变*,特定于每个di-ion。在包含1至12个水分子的有限水簇中,对二羧酸烷基二阴离子进行了逐步水合研究,并针对较大的水簇检查了低能结构。烷基链中偶数个碳在未水合,隐含溶剂化和明确溶剂化的条件下会产生更稳定的构象。这项工作提供了有关铵和羧酸根离子水合如何影响较大生物分子构象的有价值的信息。