高分子跃迁的量子扩散动力学
Quantum Diffusive Dynamics of Macromolecular Transitions
摘要：
研究了原子核的量子涨落在大分子非平衡跃迁实时动力学中的作用。为了实现这个目标，我们引入了主导反应途径（DRP）形式主义的一个扩展，在这个扩展中，对经典过阻尼朗之万动力学的量子修正被严格地考虑到h^2阶。我们首先说明我们的方法在简单的情况下，并与瞬子理论的结果进行比较。然后，我们应用我们的方法研究了丙氨酸二肽的C7_eq到C7_ax的转变。我们发现量子涨落的加入可以显著地改变肽的反应机制。例如，沿着最可能的路径克服的能量差被减少多达50%。
英文摘要：
We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the Dominant Reaction Pathways (DRP) formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order h^2 . We first illustrate our approach in simple cases, and compare with the results of the instanton theory. Then we apply our method to study the C7_eq to C7_ax transition of alanine dipeptide. We find that the inclusion of quantum fluctuations can significantly modify the reaction mechanism for peptides. For example, the energy difference which is overcome along the most probable pathway is reduced by as much as 50%.
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