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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Density variations of TMAO solutions in the kilobar range: Experiments, PC-SAFT predictions, and molecular dynamics simulations
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Density variations of TMAO solutions in the kilobar range: Experiments, PC-SAFT predictions, and molecular dynamics simulations

机译：千柱系列TMAO解决方案的密度变化：实验，PC-SAFT预测和分子动力学模拟

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We present measurements, molecular dynamics (MD) simulations, and predictions using Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) of the density of aqueous solutions in a pressure range from 1 bar to 5000 bar, a pressure regime that is highly relevant for both biochemical applications and the fundamental understanding of solvation. The accurate determination of density data of pressurized solutions remains challenging. We determined relative density changes from the variations in X-ray absorption through the sample and developed a new water parameter set for PC-SAFT modeling that is appropriate for high pressure conditions in the kilobar regime. As a showcase, we studied trimethylamine N-oxide (TMAO) solutions and demonstrated that their compressibility decreases with the TMAO content. This result is linked to the stabilizing effect of TMAO on the local H-bond network of water. Experiments and calculations, which represent two independent methods, are in very good agreement and are in accordance with results of force field molecular dynamics simulations of the same systems.
机译：我们使用扰动链统计关联流体理论（PC-SAFT）在压力范围内的压力范围内的扰动链统计关联流体理论（PC-SAFT）提供测量，分子动力学（MD）模拟和预测。压力调节时间是高度相关的压力状态对于生物化学应用和对求解的根本了解。加压解决方案密度数据的准确确定仍然具有挑战性。我们确定了通过样品的X射线吸收的变化的相对密度变化，并为PC-Saft建模开发了一种适用于千巴尔制度的高压条件的新水参数。作为展示，我们研究了三甲胺N-氧化物（TMAO）溶液，并证明了它们的可压缩性随着TMAO含量降低。该结果与TMAO对局部H键网络的稳定效果相关联。代表两个独立方法的实验和计算是非常良好的一致性，并且符合相同系统的力场分子动力学模拟的结果。

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