Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids
作者：Antonio De Nicola, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano*
關(guān)鍵字：Hybrid Particle-Field Coarse-Grained Model
論文來(lái)源：期刊
具體來(lái)源：Journal of Chemical Theory and Computation Volume: 7 Issue: 9 Pages: 2947-2962 Published: 2011
發(fā)表時(shí)間：2011年
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.