Coarse-Grained Protein Models and Their Applications

Chem Rev. 2016 Jul 27;116(14):7898-936. doi: 10.1021/acs.chemrev.6b00163. Epub 2016 Jun 22.


The traditional computational modeling of protein structure, dynamics, and interactions remains difficult for many protein systems. It is mostly due to the size of protein conformational spaces and required simulation time scales that are still too large to be studied in atomistic detail. Lowering the level of protein representation from all-atom to coarse-grained opens up new possibilities for studying protein systems. In this review we provide an overview of coarse-grained models focusing on their design, including choices of representation, models of energy functions, sampling of conformational space, and applications in the modeling of protein structure, dynamics, and interactions. A more detailed description is given for applications of coarse-grained models suitable for efficient combinations with all-atom simulations in multiscale modeling strategies.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Membrane Proteins / chemistry*
  • Models, Molecular*
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Monte Carlo Method
  • Peptides / chemistry
  • Protein Conformation
  • Protein Folding


  • Membrane Proteins
  • Peptides