Digital design and discovery of biological metal–organic frameworks for gas signaling

Metal–organic frameworks (MOFs) are intriguing nanoporous materials with a wide variety of potential applications. Recent efforts in extending the functionalities of MOFs toward biological applications have inspired the development of Bio-MOFs comprising biological building blocks. Yet, while numerous experimental studies have attempted to synthesize different Bio-MOFs, computational screening of Bio-MOFs is impeded by the limited number of Bio-MOFs currently available. Here, we design a Bio-hMOF database containing 17 681 hypothetical structures, assembled from the fragments of 309 experimental Bio-MOFs, with rigorous geometry optimization and structural checks. Subsequently, a possible biological application of the Bio-hMOFs is demonstrated for the selective adsorption of signaling gases NO and CO. The effects of different inorganic and organic fragments on the mechanical properties of Bio-hMOFs are also examined. Finally, we identify mechanically stable Bio-hMOFs promising for selective NO/CO adsorption and holistically analyze the trade-off between adsorption capacity and mechanical strength. The digital Bio-hMOF database is available publicly, in which future studies can be leveraged to discover top candidates and unveil new structure–property insights into the further design of Bio-MOFs for targeted biological applications.