Quantum Diffusive Dynamics of Macromolecular Transitions
Abstract
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%.
Cite
@article{arxiv.1012.3308,
title = {Quantum Diffusive Dynamics of Macromolecular Transitions},
author = {S. a Beccara and G. Garberoglio and P. Faccioli},
journal= {arXiv preprint arXiv:1012.3308},
year = {2015}
}
Comments
Final version, to appear in the Journal of Chemical Physics