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\begin{document} |
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\title{A Mesoscale Model for Phospholipid Simulations} |
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\author{\underline{Matthew A.~Meineke}} |
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\author{J.~Daniel Gezelter} |
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\affiliation{Department of Chemistry and Biochemistry\\ |
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University of Notre Dame\\ |
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Notre Dame, Indiana 46556} |
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\date{\today} |
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\maketitle |
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A mesoscale model for phospholipids has been developed for molecular |
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dynamics simulations of lipid bilayers. The model makes several |
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simplifications to both the water and the phospholipids to reduce the |
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computational cost of each force evaluation. The water was represented |
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by the soft sticky dipole model of Ichiye \emph{et |
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al}.\cite{liu96:new_model,liu96:monte_carlo,chandra99:ssd_md} The |
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simplifications to the phospholipids included the reduction of atoms |
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in the tail groups to beads representing $\mbox{CH}_{2}$ and |
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$\mbox{CH}_{3}$ unified atoms, and the replacement of the head groups |
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with a single point mass containing a centrally located dipole. The |
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model was then used to simulate micelle and bilayer formation from a |
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configuration of randomly placed phospholipids which was simulated for |
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times in excess of 30 nanoseconds. |
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\bibliography{abstract} |
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\end{document} |
