A hybrid particle-field molecular dynamics approach: A route toward efficient coarse-grained models for biomembranes

Giuseppe Milano, Toshihiro Kawakatsu, Antonio De Nicola

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

This paper gives an overview of the coarse-grained models of phospholipids recently developed by the authors in the frame of a hybrid particle-field molecular dynamics technique. This technique employs a special class of coarse-grained models that are gaining popularity because they allow simulations of large scale systems and, at the same time, they provide sufficiently detailed chemistry for the mapping scheme adopted. The comparison of the computational costs of our approach with standard molecular dynamics simulations is a function of the system size and the number of processors employed in the parallel calculations. Due to the low amount of data exchange, the larger the number of processors, the better are the performances of the hybrid particle-field models. This feature makes these models very promising ones in the exploration of several problems in biophysics.

Original languageEnglish
Article number045007
JournalPhysical Biology
Volume10
Issue number4
DOIs
Publication statusPublished - 2013 Aug 1

ASJC Scopus subject areas

  • Biophysics
  • Structural Biology
  • Molecular Biology
  • Cell Biology

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