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An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries

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      The MARTINI force field: coarse grained model for biomolecular simulations.

      We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To reproduce the free energies of these chemical building blocks, the number of possible interaction levels of the coarse-grained sites has increased compared to those of the previous model. Application of the new model to lipid bilayers shows an improved behavior in terms of the stress profile across the bilayer and the tendency to form pores. An extension of the force field now also allows the simulation of planar (ring) compounds, including sterols. Application to a bilayer/cholesterol system at various concentrations shows the typical cholesterol condensation effect similar to that observed in all atom representations.
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        A fast algorithm for particle simulations

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          Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

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            Author and article information

            Journal
            The Journal of Chemical Physics
            The Journal of Chemical Physics
            AIP Publishing
            0021-9606
            1089-7690
            April 21 2010
            April 21 2010
            : 132
            : 15
            : 154112
            10.1063/1.3376011
            © 2010
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