Role of translational entropy in spatially inhomogeneous, coarse-grained models

Marcel Langenberg, Nicholas E. Jackson, Juan J. De Pablo, Marcus Müller

Research output: Contribution to journalArticlepeer-review


Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.

Original languageEnglish (US)
Article number094112
JournalJournal of Chemical Physics
Issue number9
StatePublished - Mar 7 2018
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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