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Atomistic Simulation of Protein Encapsulation in Metal-Organic Frameworks
Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Box 53, Beijing 100029, Peoples R China.;Univ Sci & Technol Beijing, Sch Chem & Biol Engn, Dept Biol Sci & Engn, Beijing 100083, Peoples R China..
Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Box 53, Beijing 100029, Peoples R China..
Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Box 53, Beijing 100029, Peoples R China..
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Biologiska sektionen, Institutionen för cell- och molekylärbiologi.
2016 (engelsk)Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 120, nr 3, s. 477-484Artikkel i tidsskrift (Fagfellevurdert) Published
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Abstract [en]

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

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2016. Vol. 120, nr 3, s. 477-484
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URN: urn:nbn:se:uu:diva-278005DOI: 10.1021/acs.jpcb.5b10437ISI: 000369116000011PubMedID: 26730607OAI: oai:DiVA.org:uu-278005DiVA, id: diva2:906053
Tilgjengelig fra: 2016-02-23 Laget: 2016-02-23 Sist oppdatert: 2017-11-30bibliografisk kontrollert

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