Atomistic Simulation of Protein Encapsulation in Metal–Organic Frameworks

摘要: Fabrication of metal–organic frameworks (MOFs) with large apertures triggers a brand-new research area for selective encapsulation biomolecules within MOF nanopores. The underlying inclusion mechanism is yet to be clarified however. Here we report molecular dynamics study on the protein in MOFs. Evaluation binding amino acid side chain analogues reveals that van der Waals interaction main driving force and guest size acts as key factor predicting Analysis conformation thermodynamic stability miniprotein Trp-cage encapsulated series MOFs varying pore surface chemistries indicates can achieved via maintaining polar/nonpolar balance through tunable modification organic linkers Mg–O chelating moieties. Such modifications endow more biocompatible confinement. This work provides guidelines select...