Integrating the MARTINI2 Coarse-Grained Force Field into HADDOCK3 for Faster Modelling of Large Biomolecular Complexes (opens in new tab)

The integration of coarse-grained (CG) approaches into docking workflows offers a powerful strategy for modelling large biomolecular assemblies with reduced computational costs. We present here the implementation of the MARTINI2 coarse-grained force field into the HADDOCK3 integrative modelling platform. This development enables the use of the CG representations and parameters within HADDOCK3 for efficient sampling and scoring of large protein-protein complexes. The implementation takes advan...