Marcelja mean field model

The Marcelja mean field is applicable to simulations of lipids by using continuous torsion angles. A Brownian dynamics simulation (see Brownian Dynamics) was performed for a simple lipid chain to model a dipalmitoylphosphatidylcholine bilayer. The 44 million-step calculation in this continuous Marcelja model simulation was equivalent to approximately 0.66 ps. The internal dynamics of the hydrocarbon chain were very similar to those of a neat alkane. The magnitude and frequency dependence of the NMR data were explained as fast axial rotation superimposed with slow noncollective diffusive director fluctuations (wobble). 

There has been considerable interest in the simulation of lipid bilayers due to their biological importance. Early calculations on amphiphilic assemblies were limited by the computing power available, and so relatively simple models were employed. One of the most important of these is the mean field approach of Marcelja [Marcelja 1973, 1974], in which the interaction of a single hydrocarbon chain with its neighbours is represented by two additional contributions to the energy function. The energy of a chain in the mean field is given by ... 

Marcelja proposed a model to describe the interaction of a hydrocarbon chain with its neighbors by the energy of a single chain in the mean field. ... 

Each of the hydrocarbon chains of a lipid is considered as independent in the mean field. The energy of the Marcelja model consists of three terms ... 

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