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Crystalline Covalent Triazine Frameworks and 2D Triazine Polymers: Synthesis and Applications.
Acc Chem Res
January 2025
School of Engineering, Westlake University, Hangzhou 310024, Zhejiang Province, China.
ConspectusCovalent triazine frameworks (CTFs) are a novel class of nitrogen-rich conjugated porous organic materials constructed by robust and functional triazine linkages, which possess unique structures and excellent physicochemical properties. They have demonstrated broad application prospects in gas/molecular adsorption and separation, catalysis, energy conversion and storage, etc. In particular, crystalline CTFs with well-defined periodic molecular network structures and regular pore channels can maximize the utilization of the features of CTFs and promote a deep understanding of the structure-property relationship.
View Article and Find Full Text PDFModeling of Jet Lag and Searching for an Optimal Light Treatment.
J Biol Rhythms
January 2025
Department of Physics and i3n, University of Aveiro, Aveiro, Portugal.
The role of the hierarchical organization of the suprachiasmatic nucleus (SCN) in its functioning, jet lag, and the light treatment of jet lag remains poorly understood. Using the core-shell model, we mimic collective behavior of the core and shell populations of the SCN oscillators in transient states after rapid traveling east and west. The existence of a special region of slow dynamical states of the SCN oscillators can explain phenomena such as the east-west asymmetry of jet lag, instances when entrainment to an advance is via delay shifts, and the dynamics of jet lag recovery time.
View Article and Find Full Text PDFscMMAE: masked cross-attention network for single-cell multimodal omics fusion to enhance unimodal omics.
Brief Bioinform
November 2024
Guangdong Provincial Key Laboratory of Mathematical and Neural Dynamical Systems, Great Bay University, No. 16 Daxue Rd, Songshanhu District, Dongguan, Guangdong, 523000, China.
Multimodal omics provide deeper insight into the biological processes and cellular functions, especially transcriptomics and proteomics. Computational methods have been proposed for the integration of single-cell multimodal omics of transcriptomics and proteomics. However, existing methods primarily concentrate on the alignment of different omics, overlooking the unique information inherent in each omics type.
View Article and Find Full Text PDFImplementation of Time-Averaged Restraints with UNRES Coarse-Grained Model of Polypeptide Chains.
J Chem Theory Comput
January 2025
Faculty of Chemistry, University of Gdańsk, Fahrenheit Union of Universities, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Time-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant of molecular dynamics with time-averaged restraints has been introduced, in which the total energy is conserved in sections of a trajectory in microcanonical runs, the bath temperature is maintained in canonical runs, and the time-average-restraint-force components are scaled up with the length of the memory window so that the restraints affect the simulated structures. The new approach restores the conformational ensembles used to generate ensemble-averaged distances, as demonstrated with synthetic restraints.
View Article and Find Full Text PDFDynamic Importance of Genomic and Clinical Risk for Coronary Artery Disease Over the Life Course.
Circ Genom Precis Med
January 2025
Division of Cardiology, Department of Medicine, Massachusetts General Hospital, Harvard Medical School, Boston. (S.M.U., K.P., B.T., A.C.F., P.N.).
Background: Earlier identification of high coronary artery disease (CAD) risk individuals may enable more effective prevention strategies. However, existing 10-year risk frameworks are ineffective at earlier identification. We sought to understand how the variable importance of genomic and clinical factors across life stages may significantly improve lifelong CAD event prediction.
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