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首页> 外文期刊>RSC Advances >Melting properties of peptides and their solubility in water. Part 1: dipeptides based on glycine or alanine
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Melting properties of peptides and their solubility in water. Part 1: dipeptides based on glycine or alanine

机译：肽的熔化性质及其在水中的溶解度。第1部分：基于甘氨酸或丙氨酸的二肽

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Melting properties (melting temperature, melting enthalpy and heat capacity difference between liquid and solid phase) of biomolecules are indispensable for natural and engineering sciences. The direct determination of these melting properties by using conventional calorimeters for biological compounds is often not possible due to decomposition during slow heating. In the current study this drawback is overcome by using fast scanning calorimetry (FSC) to directly measure the melting properties of five dipeptides (glycyl-glycine, glycyl- L -alanine, L -alanyl-glycine, L -alanyl- L -alanine and cyclo( L -alanyl-glycine)). The experimental melting properties were used as inputs into a thermodynamic solid–liquid equilibrium relation to predict solubility of the dipeptides in water. The required activity coefficients were predicted with PC-SAFT using solubility-independent model parameters. PC-SAFT predicted different solubility profiles (solubility vs. temperature) of isomers. The predictions were validated by new experimental solubility data, and the crystal structure of the dipeptides in saturated solution was verified by X-ray diffraction. The different water solubility profiles of isomers (glycyl- L -alanine and L -alanyl-glycine) were found to be caused by the big difference in the melting enthalpy of the two dipeptides. To conclude, combining the PC-SAFT and FSC methods allows for accurate prediction of dipeptide solubility in water in a wide temperature range without the need to fit any model parameters to experimental solubility data.
机译：生物分子的熔化性质（熔化温度，液态和固相之间的热容差）对于自然和工程科学是必不可少的。由于在缓慢加热期间，通常不可能通过使用用于生物化合物的常规量热测定来直接测定这些熔化性能。在目前的研究中，通过使用快速扫描量热法（FSC）来克服该缺点，直接测量五二肽（甘氨酸 - 甘氨酸，甘氨酸，甘氨酸 - 甘氨酸，L- -alanyl-甘氨酸，L- -alanyl-l- alanine和Cyclo（l- alanyl-甘氨酸））。将实验熔融性能用作热力学固体平衡关系中的输入，以预测二肽在水中的溶解度。使用独立于溶解性的模型参数使用PC-SAFT预测所需的活性系数。 PC-SAFT预测异构体的不同溶解度型材（溶解度与温度）。通过新的实验溶解性数据验证预测，通过X射线衍射验证饱和溶液中二肽的晶体结构。发现异构体（甘氨酸 - 甘氨酸和L-甘油甘氨酸）的不同水溶性谱是由两种二肽熔化焓的大差异引起的。为了得出结论，组合PC-SAFT和FSC方法允许精确地预测水中宽温度范围内的水中的二肽溶解度，而无需将任何模型参数适合实验溶解度数据。

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