TY - JOUR
T1 - Hybrid particle-field coarse-grained models for biological phospholipids
AU - De Nicola, Antonio
AU - Zhao, Ying
AU - Kawakatsu, Toshihiro
AU - Roccatano, Danilo
AU - Milano, Giuseppe
PY - 2011/9/13
Y1 - 2011/9/13
N2 - 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.
AB - 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.
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U2 - 10.1021/ct200132n
DO - 10.1021/ct200132n
M3 - Article
AN - SCOPUS:80052807043
VL - 7
SP - 2947
EP - 2962
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 9
ER -