An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion

Choudhuri, Jyoti Roy; Chandra, Amalendu

doi:10.1016/j.chemphys.2014.10.001

Cited by 2 publications

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References 103 publications

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“…Hydration shell molecules have different properties from bulk water. 23 Our results demonstrate that the effect of water molecules on changed at > . Therefore, we speculate that water molecules begin to form the bulk water at > .…”

Section: Resultsmentioning

confidence: 58%

“…Previous researchers used gigahertz to terahertz spectroscopy, , Raman spectroscopy, neutron and X-ray scattering, and NMR to quantitate the hydration shell of lysozyme, and these methods estimated similar values of N S in the hydration shell of lysozyme; the values ranged between 170 and 270 water molecules. Hydration shell molecules have properties different from those of bulk water . Our results demonstrate that the effect of water molecules on T m changed at N > N S .…”

Section: Results and Discussionmentioning

confidence: 69%

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Equation to Line the Borders of the Folding–Unfolding Transition Diagram of Lysozyme

2016

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40 41It is important for the formulators of biopharmaceuticals to predict the folding-unfolding transition 42 of proteins. This enables them to process proteins at predetermined conditions without 43 denaturation. Depending on apparent denaturation temperature ( ) of lysozyme, we have derived 44 an equation describing its folding-unfolding transition diagram. According to water content and 45 temperature, this diagram was divided into three different areas which are the area of the water-46 folded lysozyme phase, the area of the water-folded lysozyme phase and the bulk water phase, and 47 the area of the denatured lysozyme phase. The amount of water content controlled the appearance 48 and intensity of Raman band at ~1787 cm -1 when lysozyme powders were thermally denatured at 49 temperatures higher than .

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Section: Resultsmentioning

confidence: 58%