Dynamics and simulation of micellar self-reproduction

摘要

Molecular self-assembly plays a crucial role as a structural and an organizational principle in supramolecular architecture. The key feature of this process is the generation of higher order molecular structures, and is solely determined by the dynamics of the individual molecular objects, characterized by an overall minimum free energy situation. Equally important as the constructional aspect of the formation process, these macromolecular assemblies carry novel functionalities which can be solely observed at the level of the supramolecular aggregates and not at any of the organizational levels below. This paper discusses the formation and successive self-reproduction of membraneous compartments in a polar environment in 2D using a lattice gas based simulation technique, the Lattice Molecular Automaton. This method describes realistic physico-chemical interactions as well as chemical reactivity between molecular units via discrete force fields propagated on the lattice. We investigate the formation dynamics of micelles, i.e., organized amphiphilic polymers in polar environment, as well as the kinetics of a concomittant micelle self-reproduction based on the formation of catalytic interfaces closely following in vitro experimental results: Micelle self-reproduction is a complex phenomenon based on concerted dynamics of the individual polymers within the many particle aggregate. All observables, i.e., micelle formation and autocatalytic micelle self-reproduction, are solely based on the properties of the individual chemical objects (amphiphilic polymers in polar environment), and are therefore emergent phenomena generated by the implicitly defined system dynamics. We introduce the formal concept of the emergence of novel functions in dynamical hierarchies and finally discuss these issues within the context of self-reproducing dynamical hierarchies. [References: 41]