Hybrid particle-field coarse-grained models for biological phospholipids

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

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2947-2962
Number of pages16
JournalJournal of Chemical Theory and Computation
Volume7
Issue number9
DOIs
Publication statusPublished - 2011 Sep 13

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Hybrid particle-field coarse-grained models for biological phospholipids'. Together they form a unique fingerprint.

Cite this