Kharakoz D P
Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, 142292 Pushchino, Moscow, Russia.
Biochemistry. 1997 Aug 19;36(33):10276-85. doi: 10.1021/bi961781c.
An empirical additivity method for calculation of the partial volumes and adiabatic compressibilities of extended oligo- and polypeptides having arbitrary amino acid compositions has been developed and tested by comparison with available experimental data. Its accuracy is the best among the known empirical approaches. Comparison of experimental data on protein denaturation with the results of calculation allows one to discriminate between the unfolded and molten globule states of globular proteins and to estimate the extent of unfolding. For the first time, experimental nonlinear data for the volume-pressure relationship in proteins and model compounds have been used to interpret the high-pressure denaturation of proteins. It has been shown that the two denatured states, molten globule and unfolded ones, can be attained by a pressure rise: the molten globule state by moderate pressure and the unfolded one by high pressure. The relationship between volumetric properties and hydration is briefly discussed.
已开发出一种经验加和方法，用于计算具有任意氨基酸组成的延伸寡肽和多肽的偏摩尔体积及绝热压缩率，并通过与现有实验数据进行比较对其进行了测试。在已知的经验方法中，其准确性是最佳的。将蛋白质变性的实验数据与计算结果进行比较，能够区分球状蛋白质的未折叠态和熔球态，并估计其展开程度。首次利用蛋白质和模型化合物中体积-压力关系的实验非线性数据来解释蛋白质的高压变性。结果表明，通过压力升高可实现两种变性状态，即熔球态和未折叠态：适度压力可导致熔球态，高压则导致未折叠态。还简要讨论了体积性质与水合作用之间的关系。
