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We present non equilibrium molecular dynamics experiments of the unfoldingand refolding of an alanine decapeptide in vacuo subject to a Nose-Hooverthermostat. Forward (unfolding) and reverse (refolding) work distribution arenumerically calculated for various duration times of the non equilibriumexperiments. Crooks theorem is accurately verified for all non equilibriumregimes and the time asymmetry of the process is measured using the recentlyproposed Jensen-Shannon divergence [E.H. Fend, G. Crooks, Phys. Rev. Lett, 101,090602] . Results on the alanine decapeptide are found similar to recentexperimental data on m-RNA molecule, thus evidencing the universal character ofthe Jensen-Shannon divergence. The patent non-Markovianity of the process isrationalized by assuming that the observed forward and reverse distributionscan be each described by a combination of two normal distributions satisfyingthe Crooks theorem, representative of two mutually exclusive linear events.Such bimodal approach reproduce with surprising accuracy the observed nonMarkovian work distributions.

Arrow of time and non-Markovianity in the non equilibrium folding/unfolding of alanine decapeptide in vacuo