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Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster Models.
J Phys Chem B
January 2025
School of Chemistry, The University of New South Wales, Sydney, NSW 2052, Australia.
A systematic series of QM cluster models has been developed to predict the trend in the carbonic anhydrase binding affinity of a structurally diverse dataset of ligands. Reference DLPNO-CCSD(T)/CBS binding energies were generated for a cluster model and used to evaluate the performance of contemporary density functional theory methods, including Grimme's "3c" DFT composite methods (rSCAN-3c and ωB97X-3c). It is demonstrated that when validated QM methods are used, the predictive power of the cluster models improves systematically with the size of the cluster models.
View Article and Find Full Text PDFManipulating the interfacial integration mode of a bio-templated porous ZSM-5 platform with an Au/CuZnO catalyst for enhanced efficiency and recycling stability in glycerol conversion to 1,3-dihydroxyacetone.
Nanoscale
January 2025
School of Chemistry and Chemical Engineering, North Minzu University, Yinchuan 750021, PR China.
Despite the potential to significantly enhance the economic viability of biomass-based platforms through the selective conversion of glycerol to 1,3-dihydroxyacetone (DHA), a formidable challenge persists in simultaneously achieving high catalytic activity and stability along this reaction pathway. Herein, we have devised a strategic approach to manipulate the interfacial integration within composite catalysts to address the performance trade-off. Through the modulation of the composite process involving a bio-templated porous ZSM-5 zeolite platform (bZ) and an Au/CuZnO catalyst, three distinct interfacial bonding modes were achieved: physical milling, encapsulation by zeolite, and growth on zeolite.
View Article and Find Full Text PDFAn Automated Tool for Glycosimilarity Assessment of mAb Therapeutic Biosimilars: Trastuzumab and Bevacizumab as Case Studies.
BioDrugs
January 2025
Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi, India.
Background: With the expiration of patents for multiple biotherapeutics, biosimilars are gaining traction globally as cost-effective alternatives to the original products. Glycosylation, a critical quality attribute, makes glycosimilarity assessment pivotal for biosimilar development. Given the complexity of glycoanalytical profiles, assessing glycosimilarity is nontrivial.
View Article and Find Full Text PDFFeeding broilers with the addition of an Ilex paraguariensis coproduct affects zootechnical performance and meat quality responses.
Trop Anim Health Prod
January 2025
Department of Agroindustrial Science and Technology, Federal University of Pelotas, Rio Grande Do Sul, Brazil.
During the harvest of Ilex paraguariensis, approximately 2-5 tons per hectare of thick stems are left on the soil surface. The outer portion of these stems, referred to as the coproduct, constitutes 30% of the total residue mass. Although this coproduct has been partially characterized in terms of its phytochemical profile, its technological applications remain unexplored.
View Article and Find Full Text PDFHalf-Covered 'Glitter-Cake' AM@SE Composite: A Novel Electrode Design for High Energy Density All-Solid-State Batteries.
Nanomicro Lett
January 2025
Energy and Environmental Division, Korea Institute of Ceramic Engineering and Technology, Jinju, Gyeongnam, 52851, Republic of Korea.
All-solid-state batteries (ASSBs) are pursued due to their potential for better safety and high energy density. However, the energy density of the cathode for ASSBs does not seem to be satisfactory due to the low utilization of active materials (AMs) at high loading. With small amount of solid electrolyte (SE) powder in the cathode, poor electrochemical performance is often observed due to contact loss and non-homogeneous distribution of AMs and SEs, leading to high tortuosity and limitation of lithium and electron transport pathways.
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