Advances in coarse-grained modeling of macromolecular complexes

Curr Opin Struct Biol. 2018 Oct:52:119-126. doi: 10.1016/ Epub 2018 Nov 30.


Recent progress in coarse-grained (CG) molecular modeling and simulation has facilitated an influx of computational studies on biological macromolecules and their complexes. Given the large separation of length-scales and time-scales that dictate macromolecular biophysics, CG modeling and simulation are well-suited to bridge the microscopic and mesoscopic or macroscopic details observed from all-atom molecular simulations and experiments, respectively. In this review, we first summarize recent innovations in the development of CG models, which broadly include structure-based, knowledge-based, and dynamics-based approaches. We then discuss recent applications of different classes of CG models to explore various macromolecular complexes. Finally, we conclude with an outlook for the future in this ever-growing field of biomolecular modeling.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Review

MeSH terms

  • Macromolecular Substances / chemistry*
  • Models, Molecular*
  • Molecular Conformation
  • Molecular Dynamics Simulation


  • Macromolecular Substances