The first study in which stochastics imulations of at wo-component molecular machine are performed in the mass-action regime is presented. This system is an autonomous molecular pump consisting of ap hotoactive axle that creates ad irected flowo fr ings through it by exploiting light energy away from equilibrium. The investigation demonstrates that the pump can operate in two regimes,b oth experimentally accessible,i nw hichl ight-driven steps can be rate-determining or not. The number of photons exploited by an individual molecular pump,a sw ell as the precision of cycling and the overall efficiency,critically rely on the operating regime of the machine.T his approach provides useful information not only to guide the chemical design of as elf-assembling molecular device with desired features,b ut also to elucidate the effect of the environment on its performance,t hus facilitating its experimental investigation.
In this work we consider mass action chemical reaction networks, either closed or open, and focus on the hopping path that a tagged moiety makes from molecule to molecule because of the occurrence of the reactions. We develop the tool for simulating the stochastic paths by means of a Gillespie-like algorithm and provide examples of the master equation counterpart for simple archetype problems of general interest. Both stationary and transient conditions are taken into account. An explanatory case is adopted to illustrate the approach.
The first study in which stochastics imulations of at wo-component molecular machine are performed in the mass-action regime is presented. This system is an autonomous molecular pump consisting of ap hotoactive axle that creates ad irected flowo fr ings through it by exploiting light energy away from equilibrium. The investigation demonstrates that the pump can operate in two regimes,b oth experimentally accessible,i nw hichl ight-driven steps can be rate-determining or not. The number of photons exploited by an individual molecular pump,a sw ell as the precision of cycling and the overall efficiency,critically rely on the operating regime of the machine.T his approach provides useful information not only to guide the chemical design of as elf-assembling molecular device with desired features,b ut also to elucidate the effect of the environment on its performance,t hus facilitating its experimental investigation.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.