Temperature dependence of the stacking propensity of adenylyl-3',5'-adenosine
Temperature dependence of the stacking propensity of adenylyl-3',5'-adenosine
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腺苷基-3,5-腺苷堆积倾向的温度依赖性
DOI：
10.1021/j100035a002
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
L. Nilsson
中科院分区：
文献类型：
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作者：
J. Norberg;L. Nilsson
本文报道了基于分子动力学模拟的核苷单磷酸腺苷酰-3 '，5'-腺苷（阿帕）堆积-解堆积过程的平均力计算潜力。在模拟阿帕的堆积-解堆积过程中，我们使用了完整的全原子处理，包括糖磷酸骨架和水溶液。扭转角的波动随温度的升高而增大。我们发现阿帕的堆叠-非堆叠过程与温度密切相关，并且从堆叠态到非堆叠态的势垒在较高温度下变小。在不同温度下，由平均力势计算得到的熵和焓等热力学参数都是一致的。与实验数据吻合良好。
We report potential of mean force calculations based on molecular dynamics simulations of the stacking—unstacking process of the ribodinucleoside monophosphate adenylyl-3', 5'-adenosine (ApA). In the simulations of the stacking—unstacking process of ApA we used a complete all atom treatment, which included the sugar phosphate backbone and the aqueous solution. The fluctuations of the torsion angles were observed to be larger with increased temperature. We show here that the stacking—unstacking process of ApA is very temperature dependent and that the barrier of going from a stacked state to an unstacked becomes smaller at higher temperatures. Thermodynamic parameters as entropy and enthalpy obtained from these potential of mean force calculations at different temperatures were found to be in. good agreement with experimental data.