Deep studying strategies allow the structural prediction of proteins with excessive accuracy however are unable to mannequin non-protein molecules which can be important for a protein’s organic operate. Writing in Science, Krishna et al. introduce RoseTTAFold All-Atom (RFAA) to mannequin the construction of full organic assemblies containing proteins, nucleic acids, small molecules, metals and covalent modifications.
A problem in modeling generalized biomolecular assemblies is learn how to current all of the elements. Whereas proteins and nucleic acids might be modeled as linear chains, many small molecules aren’t polymers and wish completely different representations. The authors deal with this downside by constructing RFAA utilizing sequence-based representations of biopolymers mixed with an atomic graph illustration of small molecules and covalent modifications.
