Hybrid particle-field coarse-grained models for biological phospholipids

Antonio De Nicola, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano

研究成果: Article査読

48 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2947-2962
ページ数16
ジャーナルJournal of Chemical Theory and Computation
7
9
DOI
出版ステータスPublished - 2011 9 13

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学

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