Less Is More: Coarse-Grained Integrative Modeling of Large Biomolecular Assemblies with HADDOCK.

ABSTRACT: Predicting the 3D structure of protein interactions remains a challenge in the field of computational structural biology. This is in part due to difficulties in sampling the complex energy landscape of multiple interacting flexible polypeptide chains. Coarse-graining approaches, which reduce the number of degrees of freedom of the system, help address this limitation by smoothing the energy landscape, allowing an easier identification of the global energy minimum. They also accelerate the calculations, allowing for modeling larger assemblies. Here, we present the implementation of the MARTINI coarse-grained force field for proteins into HADDOCK, our integrative modeling platform. Docking and refinement are performed at the coarse-grained level, and the resulting models are then converted b

SUBMITTER: Roel-Touris J 

PROVIDER: S-EPMC6854652 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature