Stochastic chemical kinetics attempts to
describe the time evolution of a well stirred chemically reacting system in a way that takes honest account of the system’s discreteness and stochasticity. In this framework, we have recently developed a computational platform called
ENVIRONMENT suitable for designing and testing realistic proto-cell models and
possible explanations for their spontaneous emergence in pre-biotic conditions. This software
is an improvement of a previous program developed to simulate the stochastic time evolution
of homogeneous, fixed-volume, chemically reacting systems that has been modified to be
applied to the case of volume-changing, globally heterogeneous, systems. Our aim is to
develop models and computational tools to bridge the gap between experimental and
theoretical results, focusing the attention on bottom-up and semi-synthetic approaches to
construct minimal artificial cells.
In this contribution, we dealt with modelling and simulating the structural properties and
the experimental dynamic behaviour of lipid vesicle populations used as biomimetic reactors.
We start testing our approach by studying fatty acid vesicle dynamics that exhibits some
peculiar features with respect to vesicles made of standard lipids as, for instance, the
spontaneous formation and faster lipid exchange with the aqueous environment. In
this approach, our in silico model of a vesicle in a water solution is composed of three
homogeneous molecular domains: the external aqueous phase, the lipid membrane and the
aqueous internal core
