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Slow dynamics of supercooled hydration water in contact with lysozyme: examining the cage effect at different length scales
Philosophical Magazine ( IF 1.6 ) Pub Date : 2020-02-20 , DOI: 10.1080/14786435.2020.1730460 A. Iorio 1 , M. Minozzi 2 , G. Camisasca 3 , M. Rovere 1 , P. Gallo 1
Philosophical Magazine ( IF 1.6 ) Pub Date : 2020-02-20 , DOI: 10.1080/14786435.2020.1730460 A. Iorio 1 , M. Minozzi 2 , G. Camisasca 3 , M. Rovere 1 , P. Gallo 1
Affiliation
ABSTRACT We study by computer simulation the dynamics of hydration water in solution with lysozyme upon approaching the glassy state of water. We calculate the self-density correlation function at different wavelengths to test the Mode Coupling Theory (MCT) of glassy dynamics at different length scales. The results show a strict and clear relation of the behaviour of the structural relaxation with the cage effect. We find a good agreement with the predictions of the MCT in the short and medium scale range, while at increasing length scales the interaction of water molecules with the protein's substrate induces deviations from the MCT behaviour, as found in previous studies. Besides at low temperatures the slow dynamics deviates from MCT due to hopping processes, similar to the bulk, as witnessed by a crossover from a fragile behaviour to a strong behaviour. We show that this deviation is evident at all length scales. Interestingly, we find that in the fragile region the confining cage decreases in radius with temperature while in the strong region it appears stable.
中文翻译:
与溶菌酶接触的过冷水化水的慢动力学:检查不同长度尺度下的笼子效应
摘要 我们通过计算机模拟研究了溶菌酶溶液中的水合水在接近水的玻璃态时的动力学。我们计算了不同波长下的自密度相关函数,以测试不同长度尺度下玻璃动力学的模式耦合理论(MCT)。结果表明结构松弛行为与笼效应之间存在严格而明确的关系。我们发现在中短尺度范围内与 MCT 的预测非常吻合,而在增加长度尺度时,水分子与蛋白质底物的相互作用会导致与 MCT 行为的偏差,如先前研究中所见。除了在低温下,由于跳跃过程,慢动力学偏离 MCT,类似于散装,正如从脆弱的行为到强烈的行为所见证的那样。我们表明这种偏差在所有长度尺度上都很明显。有趣的是,我们发现在脆弱区域,限制笼的半径随温度而减小,而在强区域,它看起来很稳定。
更新日期:2020-02-20
中文翻译:
与溶菌酶接触的过冷水化水的慢动力学:检查不同长度尺度下的笼子效应
摘要 我们通过计算机模拟研究了溶菌酶溶液中的水合水在接近水的玻璃态时的动力学。我们计算了不同波长下的自密度相关函数,以测试不同长度尺度下玻璃动力学的模式耦合理论(MCT)。结果表明结构松弛行为与笼效应之间存在严格而明确的关系。我们发现在中短尺度范围内与 MCT 的预测非常吻合,而在增加长度尺度时,水分子与蛋白质底物的相互作用会导致与 MCT 行为的偏差,如先前研究中所见。除了在低温下,由于跳跃过程,慢动力学偏离 MCT,类似于散装,正如从脆弱的行为到强烈的行为所见证的那样。我们表明这种偏差在所有长度尺度上都很明显。有趣的是,我们发现在脆弱区域,限制笼的半径随温度而减小,而在强区域,它看起来很稳定。