How does the Electrostatic Force Cut-Off Generate Non-uniform Temperature Distributions in Proteins?
How does the Electrostatic Force Cut-Off Generate Non-uniform Temperature Distributions in Proteins?
复制标题
静电力截止如何在蛋白质中产生不均匀的温度分布？
DOI：
10.1080/08927029608024070
复制
发表时间：
1996
影响因子：
2.1
通讯作者：
K. Kitamura
中科院分区：
文献类型：
--
作者：
Koji Oda;H. Miyagawa;K. Kitamura
摘要分子动力学模拟（MDS）采用静电力切断法对非均相分子体系进行溶质和溶剂的温度分离[1 -4]。在发生温度分离的MDS中，我们发现蛋白质的温度分布不均匀。温度分布模式是蛋白质所特有的，表明蛋白质的动力和热性质之间可能存在关系。主成分分析表明，温度分布的不均匀性是由蛋白质中较大波动模式的高温引起的。通过主模间的热扩散方程进一步分析表明，蛋白质中大波动模固有的热容值比小波动模的热容值要小，并且由于静电力的突然切断而容易被截断噪声加热。
Abstract Molecular dynamics simulations (MDS) with electrostatic force cut-off on heterogeneous molecular systems make temperature separation between solute and solvent [1 –4]. In MDS where the temperature separation occurs, we found that there is a non-uniform temperature distribution in protein. The pattern of temperature distribution was shown to be peculiar to the protein, suggesting a possible relationship between dynamical and thermal properties of protein. By principal component analysis, the non-uniform temperature distribution was ascribed to high temperature of large fluctuation modes in protein. Further analysis by thermal diffusion equation between principal modes showed that in protein large fluctuation modes inherently have smaller value of heat capacity than small fluctuation modes have and are easily heated up by truncation noise due to abrupt cut-off of electrostatic forces.