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Quantum diffusive dynamics of macromolecular transitions

机译:大分子跃迁的量子扩散动力学

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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 formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ~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) → 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.
机译:我们研究了原子核的量子涨落在非平衡大分子跃迁的实时动力学中的作用。为此,我们引入了占优势的反应途径形式化的扩展,其中严格考虑了对经典的超阻尼朗格文动力学的量子校正,使其阶数约为2。我们首先在简单的情况下说明我们的方法,然后将其与实例理论的结果进行比较。然后我们应用我们的方法研究丙氨酸二肽的C7_(eq)→C7_(ax)跃迁。我们发现,包括量子涨落可以显着改变肽的反应机理。例如,沿着最可能的路径克服的能量差最多减少了50。

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