Chemically Transferable Generative Backmapping of Coarse-Grained Proteins

Understand

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads.

• Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation.
• While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge.
• Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations.