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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Contribution of solvent water to the solution X-ray scattering profile of proteins.
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Contribution of solvent water to the solution X-ray scattering profile of proteins.

机译：溶剂水对蛋白质溶液X射线散射曲线的贡献。

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摘要

A theoretical framework is presented to analyze how solvent water contributes to the X-ray scattering profile of protein solution. Molecular dynamics simulations were carried out on pure water and an aqueous solution of myoglobin to determine the spatial distribution of water molecules in each of them. Their solution X-ray scattering (SXS) profiles were numerically evaluated with obtained atomic-coordinate data. It is shown that two kinds of contributions from solvent water must be considered to predict the SXS profile of a solution accurately. One is the excluded solvent scattering originating in exclusion of water molecules from the space occupied by solutes. The other is the hydration effect resulting from formation of a specific distribution of water around solutes. Explicit consideration of only two molecular layers of water is practically enough to incorporate the hydration effect. Care should be given to using an approximation in which an averaged electron density distribution is assumed for the structure factor because it may predict profiles considerably deviating from the correct profile at large K.
机译：提出了一个理论框架来分析溶剂水如何促进蛋白质溶液的X射线散射。对纯水和肌红蛋白水溶液进行了分子动力学模拟，以确定每个分子中水分子的空间分布。利用获得的原子坐标数据对它们的溶液X射线散射（SXS）轮廓进行了数值评估。结果表明，必须考虑溶剂水的两种贡献，才能准确预测溶液的SXS曲线。一种是排除了溶剂的散射，这是由于排除了溶质占据的空间中的水分子。另一个是水在溶质周围形成特定分布而产生的水合作用。实际上仅考虑两个分子层的水就足以结合水合效应。应谨慎使用近似值，在该近似值中，假定平均电子密度分布为结构因子，因为它可能会预测大K处的轮廓明显偏离正确的轮廓。

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