کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9573194 | 1388887 | 2005 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures and stability of salt-bridge in aqueous solution
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structures and stability of salt-bridge in aqueous solution Structures and stability of salt-bridge in aqueous solution](/preview/png/9573194.png)
چکیده انگلیسی
Structures and stability of salt-bridges in aqueous solutions were investigated using a complex formed from the guanidinium (Gdm+) and formate (FmOâ) ions as a model system. The Test-particle model (T-model) potentials to describe the interactions in the Gdm+-H2O, FmOâ-H2O and Gdm+-FmOâ complexes were constructed, tested and applied in molecular dynamics (MD) simulations of the aqueous solutions at 298 K. The three-dimensional structures and energetic of the hydrogen bond (H-bond) networks of water in the first hydration shells of the Gdm+ and FmOâ ions, as well as the Gdm+-FmOâ complex, were visualized and analyzed using various probability distribution (PD) maps. The structures of the average potential energy landscapes at the H-bond networks were employed to characterize the stability and dynamic behavior of water molecules in the first hydration shells of the solutes. It was observed that water molecules in the first hydration shell of the close-contact Gdm+-FmOâ complex form associated H-bond networks, which introduce a net stabilization effect to the ion-pair, whereas those in the interstitial H-bond network destabilize and break the solvent-separated Gdm+-FmOâ complex. The present results showed that, in order to provide complete insights into the structures and stability of ion-pairs in aqueous solutions, explicit water molecules have to be included in the model calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biophysical Chemistry - Volume 117, Issue 2, 1 September 2005, Pages 119-140
Journal: Biophysical Chemistry - Volume 117, Issue 2, 1 September 2005, Pages 119-140
نویسندگان
Kritsana Sagarik, Supaporn Chaiyapongs,