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ABSTRACT
Compartmentalisation is thought to have been a crucial step in the origin of life. To help us bridge the gap between self-assembly processes behind the formation of bio-compartments and metabolic and information bearing processes we refer to DPD and P Systems Simulations. In this paper we outline a new software platform linking a high level abstract computational formalism (P Systems) with a molecular scale model (Dissipative Particle Dynamics) by linking the membranes which delimit the cellular regions within P Systems to self-assembled phospholipid based vesicles in DPD. We test the platform by modelling a passive transport process involving vesicles containing membrane inclusions similar to pore complexes such as ±-hemolysin. In doing so, we illustrate the usefulness of the modelling approach and derive a more realistic parameter set for the P system through the dissipative particle dynamics simulation.
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