Protein Structure Prediction Using Coarse-Grained Models

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes, 27-59, 2019

Authors: Błaszczyk Maciej, Gront Dominik, Kmiecik Sebastian, Kurciński Mateusz, Kolinski Michal, Ciemny Maciej, Ziolkowska Katarzyna, Panek Marta, Kolinski Andrzej


The knowledge of the three-dimensional structure of proteins is crucial for understanding many important biological processes. Most of the biologically relevant protein systems are too large for classical, atomistic molecular modeling tools. In such cases, coarse-grained (CG) models offer various opportunities for efficient conformational sampling and thus prediction of the three-dimensional structure. A variety of CG models have been proposed, each based on a similar framework consisting of a set of conceptual components such as protein representation, force field, sampling, etc. In this chapter we discuss these components, highlighting ideas which have proven to be the most successful. As CG methods are usually part of multistage procedures, we also describe approaches used for the incorporation of homology data and all-atom reconstruction methods.