Chemical bonding of the tetraphenyl phosphate uranium hexafluoride cocrystal [PPh4+][UF6-] is investigated, whose experimental charge density is available for comparison. Crystal packing effects on the charge density and chemical bonding are quantified and discussed. The methodology presented here allows reproducing all subtle features of the topology of the Laplacian of the experimental charge density. Such a remarkable qualitative and quantitative agreement represents a strong mutual validation of both approaches-experimental and computational-for charge density analysis of actinide compounds.N-Glycosylation represents an essential type of posttranslational modification for proteins. However, deciphering the functions of N-glycosylation remains a challenge due to the lack of analytical and biochemical methods to accurately differentiate the protein glycoforms with various intact glycans. Here we report our synthesis and evaluation of homogeneously glycosylated interleukin-17A (IL-17A), based on a synthetic approach combining solid-phase synthesis of (glyco)peptides, chemoenzymatic glycan modification on segments, and chemical ligations. The obtained homogeneous glycoproteins allow for the demonstration of the stabilizing role of N-glycans during the folding step. A comparison of three IL-17A glycoforms in a normal human dermal fibroblast (NHDF) assay reveals dose-dependent interleukin-6-inducing activities in all cases, wherein the glycoform with sialyl undecasaccharides displays much weaker stimulatory effect than that of the GlcNAc- or GlcNAc(β1→4)GlcNAc-modified proteins. Further surface plasmon resonance (SPR) and hydrogen/deuterium exchange mass spectroscopic experiments confirm that the evaluated complex type N-glycan impedes the binding between IL-17A and its receptor IL-17RA. This structure-activity relationship study on glycoproteins highlights the viability of applying the de novo approach to probe the roles of N-glycans.Naturally occurring osmoprotectants are known to prevent aggregation of proteins under various stress factors including extreme pH and elevated temperature conditions. Here, we synthesized gold nanoparticles coated with selected osmolytes (proline, hydroxyproline, and glycine) and examined their effect on temperature-induced amyloid-formation of insulin hormone. These uniform, thermostable, and hemocompatible gold nanoparticles were capable of inhibiting both spontaneous and seed-induced amyloid aggregation of insulin. Both quenching and docking experiments suggest a direct interaction between the osmoprotectant-coated nanoparticles and aggregation-prone hydrophobic stretches of insulin. Circular-dichroism results confirmed the retention of insulin's native structure in the presence of these nanoparticles. Unlike the indirect solvent-mediated effect of free osmolytes, the inhibition effect of osmolyte-coated gold nanoparticles was observed to be mediated through their direct interaction with insulin. The results signify the protection of the exposed aggregation-prone domains of insulin from temperature-induced self-assembly through osmoprotectant-coated nanoparticles, and such effect may inspire the development of osmolyte-based antiamyloid nanoformulations.Using Mn-doped CsPbCl3 nanocrystals (MnCsPbCl3 NCs) to improve perovskite's properties is becoming an important strategy. Here, we demonstrate a modified supersaturated recrystallization route to synthesize high-quality MnCsPbCl3 NCs at room temperature. Unprecedentedly, sulfonate ligands with various concentrations are shown to successfully tune the dual-color emission of MnCsPbCl3 NCs. Ultrafast transient absorption studies reveal that the host-to-dopant internal energy-transfer process involves the mediated traps. Interestingly, the dual-color emission is tuned via stabilizing mediated traps with a small amount of ligand (band edge (BE) emission reduces and Mn2+ emission increases), passivating the deep traps with a large amount of ligand (Mn2+ emission increases), and destroying MnCsPbCl3 NCs with too much ligand (both BE and Mn2+ emission is quenched). Furthermore, the ligand tuning Mn2+ emission exhibits quenching for Cu2+ with high sensitivity and selectivity. Our work provides a new strategy to tune the optical properties of MnCsPbCl3 NCs and presents its potential application in an optical detector.As organic photovoltaic performance approaches 20% efficiencies, causal structure-performance relationships must be established for devices to realize theoretical limits and become commercially competitive. Here, we reveal evidence of a causal relationship between mixed donor-acceptor interfaces and charge generation in polymer-fullerene solar cells. To do this, we combine a holistic loss analysis of device performance with quantitative synchrotron X-ray nanocharacterization to identify a >98% anticorrelation between field-dependent geminate recombination and nanodomain purity. Importantly, our analysis eliminates other possible explanations of the performance trends, a requirement to establish causality. The unprecedented granular level of our analysis also separates field-dependent and field-independent recombination at the interface, where we find for the first time that this system is free of field-independent recombination, a loss channel that plagues high-performance systems, including those with non-fullerene acceptors. This result broadens the case that minimizing mixed phases to promote sharp interfaces between pure aggregated domains is the ideal nanostructure for realizing theoretical efficiency limits of organic photovoltaics.In this study, we modified Lennard-Jones (LJ) parameters and point-charge parameters of the DREIDING force field (the modified force-field model is named DREIDING-UT).  https://www.selleckchem.com/products/vt103.html  While the original LJ parameters of DREIDING were derived through an analytical formula to reproduce the potential depths and the equilibrium lengths of the Buckingham potentials of DREIDING/X6, the modified LJ parameters were derived through the least square fitting of the Buckingham potentials. Because the Gasteiger-Marsili (GM) charges of the original DREIDING underestimated electrostatic interactions, we replaced it with the restrained electrostatic potential (RESP) charges calculated from the ab initio wavefunctions, taking the dynamic electron correlation and solvation effects into account. To confirm how the modified force field works, we conducted molecular dynamics (MD) simulations of typical liquids. It was found that the densities and self-diffusion coefficients of the DREIDING-UT model agreed with the experimental ones much better than those of the original model.