未折叠多肽链中的残基溶剂可及性。
Residue solvent accessibilities in the unfolded polypeptide chain.
作者信息
Zielenkiewicz P, Saenger W
机构信息
Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warszawa.
出版信息
Biophys J. 1992 Dec;63(6):1483-6. doi: 10.1016/S0006-3495(92)81746-0.
Abstract
The difference of solvent accessibilities in the native and unfolded states of the protein is used as a measure of the hydrophobic contribution to the free energy of folding. We present a new approximation of amino acids solvent accessibilities in the unfolded state based on the 1-ns molecular dynamics simulation of Ala-X-Ala tripeptides at a temperature of 368 K. The standard accessibility values averaged from the molecular dynamics study are significantly lower from those previously obtained by considering only selected conformations of Ala-X-Ala tripeptides.
摘要
蛋白质天然态与去折叠态中溶剂可及性的差异被用作衡量疏水作用对折叠自由能贡献的指标。我们基于丙氨酸-X-丙氨酸三肽在368 K温度下的1纳秒分子动力学模拟，提出了一种去折叠态氨基酸溶剂可及性的新近似值。分子动力学研究所得的标准可及性平均值，显著低于之前仅考虑丙氨酸-X-丙氨酸三肽特定构象所得到的值。
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