Computational Models for the Formation of Protocell Structures

There have been various attempts to simulate the self-assembly process of lipid aggregates by computers. However, due to the computationally complex nature of the problem, previous simulations were often conducted with unrealistic simplifications of the molecules' morphology, intermolecular interactions, and the environment in which the lipid molecules interact. In this article, we present a new computational model in which each lipid is simulated by a more realistic amphiphilic particle consisting of a hydrophilic head and a long hydrophobic tail. The intermolecular interactions are approximated by a set of simple forces reflecting physical and chemical properties of lipids, for example, hydrophobicity and electrostatic forces, which are believed to be crucial for the formation of various aggregates. With a set of carefully selected parameters, this model is able to simulate successfully the formation of micelles in an aqueous environment and reversed micelle structures in an oil solvent from an initially randomly distributed set of lipidlike particles. This model can be used to study, at the microscopic level, the self-assembly of different protocell structures in the evolutionary process and the impact of environmental conditions on the formation of these structures. It may be further generalized to simulate the formation of other, more complex structures of amphiphilic molecules such as monolayer and bilayer aggregates.