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Correction for 'High-throughput computational screening of hypothetical metal–organic frameworks with open copper sites for CO2/H2 separation' by Mengmeng Li et al., Phys. Chem. Chem. Phys., 2022, 24, 18764–18776, https://doi.org/10.1039/D2CP01139E. [ABSTRACT FROM AUTHOR]

It is challenging to identify the optimal metal-organic framework (MOF) adsorbents for gas adsorption and membrane-based separation from the large-scale material databases. The high-throughput computational screening (HTCS) method was adopted to discover the optimal materials for CO 2 /H 2 separation from thousands of MOFs. First, a hierarchical strategy was used to select 1092 MOFs from 13 512 MOFs, and their adsorption capacity towards the equimolar CO 2 /H 2 mixture at 298 K and 10 bar was further calculated using the grand canonical Monte Carlo (GCMC) simulations. The results show that those MOFs with  lvtb  topology and organic linker 1,2,4,5-tetrazine are conducive to exhibiting high performance CO 2 /H 2  adsorption separation among top-100 MOFs with high performance. The MOFs with pore limited diameter (PLD), largest cavity diameter (LCD), gravimetrical surface area (GSA), and void fraction in the range of 4-12 Å, 5-12 Å, 5500-6500 m 2 g -1 and 0.80-0.85, respectively, have high adsorption capacity towards CO 2 . Second, the dynamic adsorption properties of the top-4 MOFs were simulated by the breakthrough curves of the binary (CO 2 /H 2 ) and quinary (CO 2 /H 2 /CH 4 /CO/N 2 ) mixtures in the fixed adsorption bed. MOF-4641 exhibits a high breakthrough time of 130 for the quinary mixture. Finally, the adsorption mechanism of CO 2 in the top-4 MOFs was investigated by the radial distribution function (RDF), the mass center probability density distribution, etc. The atomic insights from HTCS and breakthrough curve predictions in this work will be helpful in developing novel porous materials and obtaining superior CO 2 separation performance.

Ganglioside GD2 is an attractive tumor-associated carbohydrate antigen for anti-cancer vaccine development. However, its low immunogenicity and the significant side effects observed with anti-GD2 antibodies present significant obstacles for vaccines. To overcome these, a new GD2 derivative bearing an N-acetamide (NHAc) at its non-reducing end neuraminic acid (9NHAc-GD2) has been designed to mimic the 9-O-acetylated-GD2 (9OAc-GD2), a GD2 based antigen with a restricted expression on tumor cells. 9NHAc-GD2 was synthesized efficiently via a chemoenzymatic method and subsequently conjugated with a powerful carrier bacteriophage Qβ. Mouse immunization with the Qβ-9NHAc-GD2 conjugate elicited strong and long-lasting IgG antibodies, which were highly selective toward 9NHAc-GD2 with little cross-recognition of GD2. Immunization of canines with Qβ-9NHAc-GD2 showed the construct was immunogenic in canines with little adverse effects, paving the way for future clinical translation to humans., (© 2021 Wiley-VCH GmbH.)

CH4 is considered as an environmentally benign fuel and there is considerable interest in the development of new materials for CH4 storage. In this study, 424 tetrazolate-based metal-organic frameworks (MOFs) were computationally designed including 304 structures with the, urr and fcu topological nets and 120 structures with diverse nets. The CH4 deliverable volumetric capacities of all designed nanoporous materials and the adsorption isotherms of the top 10 hypothetical MOFs with high volumetric deliverable capacity at 298 K were predicted using molecular simulations. From the simulation results, tetrazolate blocks adjacent to pyrene or dibenzene linkers in fcu topological MOFs were found to provide lower density CH4 storage at delivery pressure (5.8 bar) as well as more efficient CH4 packing at charge pressure (65 or 35 bar), resulting in an obvious enhancement in CH4 deliverable volumetric capacity. The predicted CH4 deliverable capacity of Zr-fcu-MOF-2Py between 65 and 5.8 bar can reach 177 cm3 (STP) cm-3, the highest among tetrazolate-based MOFs studied. In comparison with NU-Py-fcu (with carboxylate blocks and pyrene linkers), its deliverable capacity increases 45.1% from 122 to 177 cm3 (STP) cm-3 under the same conditions. The enhancement mechanism from microscopic insights provided details on how the incorporation of tetrazolate links into MOFs would affect CH4 adsorption and delivery. This will lead to a novel way to enhance CH4 volumetric delivery capacity through finely tuning the chemical environment of MOFs with the incorporation of polar functional groups such as tetrazolate blocks.

Tumor-associated carbohydrate antigens (TACAs) are attractive targets for anticancer vaccine development. Due to the low immunogenicity of TACAs, a powerful carrier system is needed to boost immune responses. Virus-like particles (VLPs) are an exciting platform for delivering TACAs to the immune system. The high symmetry of VLPs enables the display of TACAs in an organized manner, which in turn can potently activate antibody secreting B cells, eliciting high titers of antiglycan IgG antibodies. In this chapter, the protocol for conjugating a prototypical TACA, the Tn antigen to a VLP, bacteriophage Qβ, is presented. On an average around 370 copies of Tn can be attached to each Qβ capsid. Immunization of mice with Qβ-Tn conjugate leads to over two orders of magnitude higher IgG antibodies compared to control mice receiving Qβ only without the Tn antigen. Antibodies induced by Qβ-Tn recognize Tn-expressing tumor cells strongly and protect mice from tumor-induced death. The techniques for evaluating antibody titers by enzyme-linked immunosorbent assay, antibody binding to tumor cells by flow cytometry, and the protection efficacy of the vaccine in a therapeutic model of tumor are discussed in this chapter., (© 2017 Elsevier Inc. All rights reserved.)