Group additivity calculations of the thermodynamic properties of unfolded proteins in aqueous solution: a critical comparison of peptide-based and HKF models.

Hakin AW; Hedwig GR

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Group additivity calculations of the thermodynamic properties of unfolded proteins in aqueous solution: a critical comparison of peptide-based and HKF models.

机译：水溶液中未折叠蛋白热力学性质的基团加和计算：基于肽和HKF模型的关键比较。

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A recent paper in this journal [Amend and Helgeson, Biophys. Chem. 84 (2000) 105] presented a new group additivity model to calculate various thermodynamic properties of unfolded proteins in aqueous solution. The parameters given for the revised Helgeson-Kirkham-Flowers (HKF) equations of state for all the constituent groups of unfolded proteins can be used, in principle, to calculate the partial molar heat capacity, C(o)p.2, and volume, V2(0), at infinite dilution of any polypeptide. Calculations of the values of C(o)p.2 and V2(0) for several polypeptides have been carried out to test the predictive utility of the HKF group additivity model. The results obtained are in very poor agreement with experimental data, and also with results calculated using a peptide-based group additivity model. A critical assessment of these two additivity models is presented.

机译：该期刊的最新论文[Amend和Helgeson，生物物理。化学84（2000）105]提出了一种新的组加和模型，用于计算水溶液中未折叠蛋白的各种热力学性质。原则上，可以使用修正后的Helgeson-Kirkham-Flowers（HKF）状态方程式给出的所有未折叠蛋白质组成组的状态方程给出的参数，以计算部分摩尔热容C（o）p.2和体积V2（0），在任何多肽的无限稀释下。已经对几种多肽的C（o）p.2和V2（0）值进行了计算，以测试HKF组加性模型的预测效用。获得的结果与实验数据以及使用基于肽的基团加和模型计算的结果非常差。提出了对这两个加性模型的关键评估。

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《Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena》 |2001年第3期|共12页
作者
Hakin AW; Hedwig GR;
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正文语种 eng
中图分类生物化学;生物物理学;
关键词
Models; Chemical; Peptides; Protein Conformation; 模型; 化学; 肽类; 蛋白质构象;

机译：Models;Chemical;Peptides;Protein Conformation;模型;化学;肽类;蛋白质构象;

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Group additivity calculations of the thermodynamic properties of unfolded proteins in aqueous solution: a critical comparison of peptide-based and HKF models.

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