American Chemical Society
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Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids

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journal contribution
posted on 2011-09-13, 00:00 authored by Antonio De Nicola, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano
In the framework of a recently developed scheme for a hybrid particle-field simulation technique where self-consistent field theory (SCF) and molecular dynamics (MD) are combined [J. Chem. Phys. 2009, 130, 214106], specific coarse-grained models for phospholipids and water have been developed. We optimized the model parameters, which are necessary in evaluating the interactions between the particles and the density fields, so that the coarse-grained model can reproduce the structural properties of the reference particle–particle simulations. The development of these specific coarse-grained models suitable for hybrid particle-field simulations opens the way toward simulations of large-scale systems employing models with chemical specificity, especially for biological systems.