This study provides new insight into optimal anodization conditions to fabricate high-quality NAA-based PC structures, opening new exciting opportunities to integrate these nanoporous PCs as platform materials for light-based technologies requiring a precise control over photons such as ultra-sensitive optical sensors and biosensors, photocatalysts for green energy generation and environmental remediation, optical encoding and lasing.Respiratory syncytial virus (RSV) is one of the most common viral pathogens. It is especially dangerous for newborns and young children. In some cases it could lead to severe bronchiolitis, pneumonia with hospitalization or even a lethal outcome. Despite decades of investigation of RSV biology, effective and safe therapeutics are still under development. Certain natural peptides have been found to exhibit antiviral activity against respiratory viruses, but their implementation is limited by low stability in biological media. One of the current approaches to enhance the peptide therapeutic opportunities is chemical synthesis of peptide dendrimers with hyperbranched structures. Taking into account the recent data of bioactive cationic and helical regions of natural peptides and the structure features of nucleolin identified as an RSV cellular receptor, the main goal of this study was to design relatively short linear and dendrimeric cationic peptides and to test their antiviral activity against RSV. As a resulta key role in the antiviral activity of the studied peptides. Moreover, the calculated free energy values of the peptide/nucleolin complex for the most active peptides supported the idea that the peptide ability of nucleolin interaction promotes the anti-RSV properties of the molecules.The near-unity triplet quantum yield of photoexcited carbonyl functionalized pyrenes is theoretically investigated. The estimated energetics of singlet-triplet manifolds and relevant spin-orbit coupling parameters strongly suggest triplet state formation via the S1→ T4/T5 pathway. Quantum wavepacket dynamics of triplet manifolds within the linear vibronic coupling approach reveal that the receiver triplet state would undergo rapid internal conversion decay to the lower triplet state(s), facilitating efficient triplet generation by minimizing the reverse intersystem crossing possibilities. On the basis of these results, a unified mechanism is proposed to describe the ultrafast intersystem crossing process in these molecules.Histone lysine methylation regulates the recruitment of mammalian DNA repair factor 53BP1 to the histone H4 lysine 20 (H4K20), through specific recognition of the tandem Tudor domain of 53BP1. The di- and mono-methylated H4K20 bind to 53BP1 with high affinity, but the non- and tri-methylated H4K20 do not. Here, we develop a new approach to carry out computational study to unravel the binding mechanism of methylated H4K20 by 53BP1 and to compute relative binding affinities of different methylations of H4K20 by 53BP1. First, hot spots in 53BP1 were predicted by computational alanine scanning and aromatic cages formed by W1495, Y1500, Y1502, and Y1523 are found to provide the dominant binding to di- and mono-methylated H4K20 in addition to D1521. Secondly, a de-methylation method is proposed to predict relative binding free energies between 53BP1 and different methylated states of H4K20. Finally, the tri-methylated and non-methylated H4K20/53BP1 complexes are found to be dynamically unstable, explaining the experimental finding that neither can bind to 53BP1. The present work provides an important theoretical basis for our understanding of histone methylations of H4K20 and their recognition mechanism by DNA repair factor 53BP1.Graphene-based membranes exhibit enormous potential in water desalination and purification because of their ultrathin structure, superhigh water flux, tunable physicochemical properties and precise ionic and molecular sieving performance. However, the transport behavior and mechanism of water, ions and other molecules across nanopores and nanocapillaries in the separation process, especially the confined mass transport, remain unclear, imposing severe limitation on many applications. Therefore, extensive experimental studies and theoretical calculation simulations have been carried out to investigate their unique structure and separation properties, particularly to explore the associated confined mass transport mechanism. Herein, an overview of the theory and simulation developments of graphene-based separation membranes based on confined mass transport is provided, attempting to open up an avenue for designing graphene-based materials as a new generation of separation membranes in the water purification field. This perspective focuses on five topics (1) membrane transport models and simulation methods; (2) comparison between membrane simulations and experiments; (3) confined mass transport studies of graphene-based membranes with the assistance of molecular dynamics (MD) simulations; (4) fabrication of multifunctional composite membranes; and (5) future research trends in graphene-based membranes.The hexameric resorcin[4]arene supramolecular assembly has attracted significant interest as a self-assembled capsule that exhibits dynamic host-guest chemistry. Many studies have been carried out to investigate the structure and thermodynamics of the assembly, but considerably less is known about its dynamical properties. this website Here, molecular dynamics simulations are used to investigate the timescales of water encapsulation in this assembly in wet chloroform. We have previously shown [A. Katiyar et al., Chem. Commun. 2019, 55, 6591-6594] that at low water content there are three distinct populations of water molecules present, while at higher water content an additional population, long water chains interacting with the assembly, appears. The relative free energies of these different water positions are calculated and time correlation functions are used to determine the timescales for interconversion between the populations. This analysis demonstrates that the water molecules are in rapid exchange with each other on timescales of tens of ps to a few ns, and suggests that water molecules might be acting as a critical component in the guest exchange mechanism.