Coarse-grained (CG) molecular dynamics (MD) has become a method of choice for
simulating various large scale biomolecular processes; therefore, the systematic definition of
the CG mappings for biomolecules remains an important topic. Appropriate CG mappings
can significantly enhance the representability of a CG model and improve its ability to
capture critical features of large biomolecules. In this work, we present a systematic and
more generalized method called K-means clustering coarse-graining (KMC-CG), which …

Sunday, February 11, 2024 11a either needing more dynamics information or losing
structure details. In this work, we introduce a systematic and more generalized approach
called K-means clustering coarse-graining (KMC-CG) to generate optimal CG mappings for
highly coarse-grained biomolecules. This method builds on the earlier approach of essential
dynamics coarse-graining (ED-CG). A key aspect of the new approach is the integration of
both the structural and dynamic contributions of the biomolecule into one single residual …