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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 PDFPhenotypic Classification of Multisystem Inflammatory Syndrome in Children Using Latent Class Analysis.
JAMA Netw Open
January 2025
Coronavirus and Other Respiratory Viruses Division, National Center for Immunization and Respiratory Diseases, Centers for Disease Control and Prevention, Atlanta, Georgia.
Importance: Multisystem inflammatory syndrome in children (MIS-C) is an uncommon but severe hyperinflammatory illness that occurs 2 to 6 weeks after SARS-CoV-2 infection. Presentation overlaps with other conditions, and risk factors for severity differ by patient. Characterizing patterns of MIS-C presentation can guide efforts to reduce misclassification, categorize phenotypes, and identify patients at risk for severe outcomes.
View Article and Find Full Text PDFIdentification of CD209 as an Intervention Target for Type 2 Diabetes after COVID-19 Infection: Insights from Proteome-wide Mendelian Randomization.
Diabetes
January 2025
School of Public Health (Shenzhen), Shenzhen Campus of Sun Yat-sen University, Shenzhen, Guangdong, China.
Increasing evidence suggests that individuals infected with Coronavirus disease 2019 (COVID-19) are at a higher risk of developing type 2 diabetes (T2D) compared to those who are not infected. However, the mechanisms underlying this relationship remain poorly understood. In this study, we aimed to systematically evaluate the mediating roles of 3,283 plasma proteins in the link between COVID-19 susceptibility and T2D by conducting proteome-wide Mendelian randomization (MR) analyses.
View Article and Find Full Text PDFSystematic review of 99 extremity bone malignancy survival prediction models.
J Orthop Traumatol
January 2025
Department of Medical Imaging, Chi Mei Medical Center, Tainan, Taiwan.
Background: Various prediction models have been developed for extremity metastasis and sarcoma. This systematic review aims to evaluate extremity metastasis and sarcoma models using the utility prediction model (UPM) evaluation framework.
Methods: We followed Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines and systematically searched PubMed, Embase, and Cochrane to identify articles presenting original prediction models with 1-year survival outcome for extremity metastasis and 5-year survival outcome for sarcoma.
Exploiting the efficient Exo:Cas12i3-5M fusions for robust single and multiplex gene editing in rice.
J Integr Plant Biol
January 2025
State Key Laboratory of Crop Gene Resources and Breeding, Institute of Crop Sciences (ICS), Chinese Academy of Agricultural Sciences (CAAS), Beijing, 100081, China.
The development of a single and multiplex gene editing system is highly desirable for either functional genomics or pyramiding beneficial alleles in crop improvement. CRISPR/Cas12i3, which belongs to the Class II Type V-I Cas system, has attracted extensive attention recently due to its smaller protein size and less restricted canonical "TTN" protospacer adjacent motif (PAM). However, due to its relatively lower editing efficiency, Cas12i3-mediated multiplex gene editing has not yet been documented in plants.
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