Molecular dynamics simulation of lipid bilayers generally uses all-atom, united-atom, and coarse-grained models of lipid molecules. The GROMOS united-atom model of lipid constructs a balance between accuracy and computational cost. The above-mentioned model satisfactorily reproduces many of the structural and dynamical properties of different lipid bilayers. However, the GROMOS force field is parameterized only with the SPC model of water. Unfortunately, SPC is not an excellent model of water for predicting the structure and dynamics of the interfacial water near the lipid bilayer. More advanced water models, such as TIP3P-FB and TIP4P-FB, outperform the SPC model in predicting different thermodynamic and microscopic properties of bulk water. This motivates us to check the compatibility of five different water models, including SPC, with the GROMOS96 53A6L united atom model of two different lipid bilayers, DPPC and POPC. A systematic comparison of the bilayer structure and dynamics, resulting from the simulations with different water models, is done. We find general agreement of the results for different water models with the experiment. In fact, the more advanced water models provide better agreement with the experiment. This study, therefore, helps in widening the range of choice of water models in simulating the lipid bilayer using the GROMOS united-atom model of the lipid molecules.
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Research Article| August 13 2019
Compatibility of advanced water models with a united atom model of lipid in lipid bilayer simulation
Shakkira Erimban, Snehasis Daschakraborty; Compatibility of advanced water models with a united atom model of lipid in lipid bilayer simulation. J. Chem. Phys. 14 August 2019; 151 (6): 065104. https://doi.org/10.1063/1.5108830
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