Quantum Diffusive Dynamics of Macromolecular Transitions

Autor:	Beccara, S. a, Garberoglio, G., Faccioli, P.
Rok vydání:	2010
Předmět:	Physics - Biological Physics Condensed Matter - Soft Condensed Matter Condensed Matter - Statistical Mechanics Physics - Chemical Physics Quantitative Biology - Biomolecules
Druh dokumentu:	Working Paper
DOI:	10.1063/1.3609244
Popis:	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%. Comment: Final version, to appear in the Journal of Chemical Physics
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1012.3308 Zobrazit plný text záznamu View this record from Arxiv