【摘 要】
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The denaturation mechanism of urea is explored through studying the solvation effect of urea on 14 amino acid side chain analogues, and N-Methylacetamide (NMA) which is a secondary amide that mimics t
【机 构】
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Protein folding and unfolding,Institute of High Performance Computing,Singapore
【出 处】
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8th IUPAP International Conference on Biological Physics(第八届
论文部分内容阅读
The denaturation mechanism of urea is explored through studying the solvation effect of urea on 14 amino acid side chain analogues, and N-Methylacetamide (NMA) which is a secondary amide that mimics the protein backbone.The solvation free energies of the 15 molecules were calculated in pure water, aqueous urea, and NaCl solutions.Our results show that NaCl displays strong capability to salt out all 15 molecules, while urea facilitates the solvation (salting-in) of all the 15 molecules on the other hand.NaCl salts out molecules through inducing a compact water shell around solute molecules.Urea salts in molecules through its direct binding to solute surface and the strength is linearly dependent on the number of heavy atoms of solute molecules.The salting-effects were also examined by Kirkwood-Buff integrals that show high correlation with the differential solvation free energies with respect to pure water.The salting effect is found to be largely enthalpy-driven for both NaCl and urea,though in opposite directions.The van der Waals interactions are found to be the dominant force, which is inconsistent with a hydrogen-bonding driven mechanism for the urea denaturation proposed previously by others.The capability of urea to better solvate protein backbone and side chain components can be extrapolated to explain proteins denaturation in aqueous urea.
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