Quantum Diffusive Dynamics of Macromolecular Transitions
arXiv:1012.3308 · doi:10.1063/1.3609244
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%.
Final version, to appear in the Journal of Chemical Physics
References in corpus (6)
- PLUMED: a portable plugin for free-energy calculations with molecular dynamics
- State-dependent diffusion: thermodynamic consistency and its path integral formulation
- Quantitative Protein Dynamics from Dominant Folding Pathways
- Demon-free quantum Brownian motors
- Dominant Reaction Pathways in High Dimensional Systems
- Fluctuations in the Ensemble of Reaction Pathways
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