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.
Stochastic Simulations of Proto-Cells: Lipid Vesicles Dynamics
MAVELLI, Fabio;CIRIACO, Fulvio;
2009-01-01
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
