Thermodynamics of Helix-Coil Transitions Studied by Multicanonical Algorithms
Thermodynamics of Helix-Coil Transitions Studied by Multicanonical Algorithms
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DOI：
10.1021/j100028a031
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发表时间：
1995-05
期刊：
影响因子：
--
通讯作者：
Y. Okamoto;U. Hansmann
中科院分区：
文献类型：
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作者：
Y. Okamoto;U. Hansmann
用最近提出的多重正则算法研究了氨基酸同源寡聚体中螺旋-卷曲转变的热力学。长度为10的同源寡聚物被认为是三种特征氨基酸，丙氨酸（螺旋形成物），缬氨酸（螺旋中性）和甘氨酸（螺旋破坏物）。对于丙氨酸，还考虑了其他长度（15和20）以检查长度依赖性。从一个完全随机初始构象的多正则生产运行中，我们得到了最低能量的构象和各种热力学量（平均螺旋度，Zimm-Bragg s和{sigma}参数，螺旋和卷曲状态之间的自由能差等）。作为温度的函数。结果证实了丙氨酸是螺旋形成的，缬氨酸是螺旋无关的，而甘氨酸是螺旋断裂的。参考文献36篇，10图，5片。
Thermodynamics of helix-coil transitions in amino acid homo-oligomers are studied by the recently proposed multicanonical algorithms. Homo-oligomers of length 10 are considered for three characteristic amino acids, alanine (helix former), valine (helix indifferent), and glycine (helix breaker). For alanine other lengths (15 and 20) are also considered in order to examine the length dependence. From one multicanonical production run with completely random initial conformations, we have obtained the lowest-energy conformations and various thermodynamic quantities (average helicity, Zimm-Bragg s and {sigma} parameters, free energy differences between helix and coil states, etc.) as functions of temperature. The results confirm the fact that alanine is helix-forming, valine is helix-indifferent, and glycine is helix-breaking. 36 refs., 10 figs., 5 tabs.