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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 ħ(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%.
S a Beccara, and
G Garberoglio, and
P Faccioli
October 2007,
The Journal of chemical physics,
S a Beccara, and
G Garberoglio, and
P Faccioli
April 2016,
Nature communications,
S a Beccara, and
G Garberoglio, and
P Faccioli
October 2020,
Physical review letters,
S a Beccara, and
G Garberoglio, and
P Faccioli
November 2010,
Physical review letters,
S a Beccara, and
G Garberoglio, and
P Faccioli
June 2023,
Physical review. E,
S a Beccara, and
G Garberoglio, and
P Faccioli
September 2008,
Physical review. E, Statistical, nonlinear, and soft matter physics,
S a Beccara, and
G Garberoglio, and
P Faccioli
March 2015,
Proceedings of the National Academy of Sciences of the United States of America,
S a Beccara, and
G Garberoglio, and
P Faccioli
October 2007,
Physical review letters,
S a Beccara, and
G Garberoglio, and
P Faccioli
March 2016,
The Journal of chemical physics,
S a Beccara, and
G Garberoglio, and
P Faccioli
March 2019,
Physical review letters,
