In silico characterization of protein partial molecular volumes and hydration shells

Del Galdo Sara; Marracino Paolo; DAbramo Marco; Amadei Andrea

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In silico characterization of protein partial molecular volumes and hydration shells

机译：蛋白质部分分子体积和水合壳的计算机表征

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In this paper we present a computational approach, based on NVT molecular dynamics trajectories, that allows the direct evaluation of the protein partial molecular volume. The results obtained for five different globular proteins demonstrate the accuracy of this computational procedure in reproducing protein partial molecular volumes, providing quantitative characterization of the hydration shell in terms of the protein excluded volume, hydration shell ellipsoidal volume and related solvent density. Remarkably, our data indicate for the hydration shell a approximate to 10% solvent density increase with respect to the liquid water bulk density, in excellent agreement with the available experimental data.

机译：在本文中，我们提出了一种基于NVT分子动力学轨迹的计算方法，该方法可以直接评估蛋白质的部分分子体积。从五种不同的球状蛋白质获得的结果证明了该计算程序在复制蛋白质部分分子体积中的准确性，从而根据蛋白质排除体积，水合壳椭球体积和相关溶剂密度对水合壳进行了定量表征。值得注意的是，我们的数据表明，相对于液态水的堆积密度，水合壳的溶剂密度大约增加了10％，与现有的实验数据非常吻合。

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《Physical chemistry chemical physics: PCCP》 |2015年第46期|共8页
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Del Galdo Sara; Marracino Paolo; DAbramo Marco; Amadei Andrea;
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1. In silico characterization of protein partial molecular volumes and hydration shells [J] . Del Galdo Sara, Marracino Paolo, DAbramo Marco, Physical chemistry chemical physics: PCCP . 2015,第46期

机译：蛋白质部分分子体积和水合壳的计算机表征
2. The unfolding effects on the protein hydration shell and partial molar volume: a computational study [J] . Del Galdo Sara, Amadei Andrea Physical chemistry chemical physics: PCCP . 2016,第40期

机译：对蛋白质水合壳和部分摩尔体积的展开作用：计算研究
3. The unfolding effects on the protein hydration shell and partial molar volume: a computational study [J] . Del Galdo Sara, Amadei Andrea Physical chemistry chemical physics: PCCP . 2016,第40期

机译：对蛋白质水合壳和部分摩尔体积的展开作用：计算研究
4. In-Silico Structural Analysis of SoxF Protein Through Molecular Modelling and Protein-Protein Docking from Hydrogenophilus thermoluteolus: An Approach to Understand the Molecular Mechanism of Thiosulfate Oxidation [C] . Sujay Ray, Angshuman Bagchi International Conference on Information Systems Design and Intelligence Applications . 2015

机译：SOXF蛋白通过分子建模和蛋白质 - 蛋白蛋白对催泪蛋白的硅蛋白质结构分析：一种了解硫代硫酸盐氧化分子机制的方法
5. Effect of Hydration Hay(TM) on hydration status, water intake, packed cell volume, total protein, and blood glucose concentrations of horses transported long distances during summer conditions [D] . Graham, Hannah. 2014

机译：Hydration Hay（TM）对夏季条件下长途运输的马的水合作用状况，水摄入量，细胞堆积量，总蛋白质和血糖浓度的影响
6. Water Dynamicsin Protein Hydration Shells: The MolecularOrigins of the Dynamical Perturbation [O] . AoifeC. Fogarty, Damien Laage, * -1

机译：水动力学蛋白质水合壳中的分子：分子动态扰动的起源
7. 3P134 Hydration Effects of on Partial Molecular Volume of Proteins(Cell biological problems-adhesion, mobility, cytoskeleton, signaling, and membrane. Water and hydration, Electrolytes,Oral Presentations) [O] . Yasutaka Skei, Junpei Fujii, Kunitsugu Soda 2007

机译：3P134蛋白质分子量的水合效应（细胞生物问题 - 粘附，迁移率，细胞骨架，信号传导和膜。水和水合，电解质，口腔呈现）
8. Characterization of Molecular Interactions of Mytilus edulis Foot Proteins on Model Hydrated Surfaces [R] . Geesey, G. G. , Suci, P. A. , Griffiths, P. R. , 2001

机译：模拟水合表面上贻贝足蛋白分子相互作用的表征

In silico characterization of protein partial molecular volumes and hydration shells

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