The effect of chain length and side chains on the solubility of peptides in water from 278.15 K to 313.15 K: A case study in glycine homopeptides and dipeptides
The effect of chain length and side chains on the solubility of peptides in water from 278.15 K to 313.15 K: A case study in glycine homopeptides and dipeptides
复制标题
从 278.15 K 到 313.15 K，链长和侧链对肽在水中溶解度的影响：甘氨酸均肽和二肽的案例研究
DOI：
10.1016/j.molliq.2022.118681
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发表时间：
2022-02-17
影响因子：
6
通讯作者：
Heng, Jerry Y. Y.
中科院分区：
文献类型：
--
作者：
Guo, Mingxia;Chang, Zhen Hong;Heng, Jerry Y. Y.
多肽的热力学性质对生物材料的结晶条件具有重要意义。在这项工作中，我们试图了解和解释的影响，侧链和链长的溶解度的肽。本文研究的二肽的氨基酸残基是基于它们侧链性质的差异来选择的。用修正的Apelblat方程关联了水溶性与温度的关系。为了探索溶质-溶剂相互作用，这些肽的溶剂化自由能的分子动力学模拟计算。本工作给出了侧链和链长对不同温度下氨基酸和肽在水中溶解度的影响的指示，这不仅提供了肽的热力学数据，而且在使用统计缔合流体理论（SAFT）预测肽溶解度中也是至关重要的。(C)2022爱思唯尔有限公司版权所有。
The thermodynamic properties of peptides are significant in terms of the crystallization conditions of biomaterials. In this work, we seek to understand and explain the effect of side chains and chain length on the solubility of peptides. The amino acid residues of dipeptides investigated here were chosen based on their difference in side chain properties. The modified Apelblat equation was used to correlate the relationship between the solubility in water and temperature. In order to explore solute-solvent interactions, the solvation free energies of these peptides were calculated by Molecular Dynamic simulations. This work gives an indication of the effects of side chains and chain length on the solubility of amino acids and peptides in water under different temperatures, which not only provides the thermodynamic data for peptides, but is also critical in the prediction of peptide solubility using Statistical Associating Fluid Theory (SAFT). (C) 2022 Elsevier B.V. All rights reserved.