By examining the same examples with IAST based on minimal molecular simulation data for single-component isotherms, we show that having an accurate description of adsorption in the dilute loading limit is critical to being able to accurately predict mixture adsorption. This observation points to a useful direction for future work developing robust ML models of adsorption isotherms for diverse collections of molecules and adsorbents.The rapidly growing body of structural and biochemical studies of the SARS-CoV-2 spike glycoprotein has revealed a variety of distinct functional states with radically different arrangements of the receptor-binding domain, highlighting a remarkable function-driven conformational plasticity and adaptability of the spike proteins. In this study, we examined molecular mechanisms underlying conformational and dynamic changes in the SARS-CoV-2 spike mutant trimers through the lens of dynamic analysis of allosteric interaction networks and atomistic modeling of signal transmission. Using an integrated approach that combined coarse-grained molecular simulations, protein stability analysis, and perturbation-based modeling of residue interaction networks, we examined how mutations in the regulatory regions of the SARS-CoV-2 spike protein can differentially affect dynamics and allosteric signaling in distinct functional states. The results of this study revealed key functional regions and regulatory centers that govern collective dynamics, allosteric interactions, and control signal transmission in the SARS-CoV-2 spike proteins. We found that the experimentally confirmed regulatory hotspots that dictate dynamic switching between conformational states of the SARS-CoV-2 spike protein correspond to the key hinge sites and global mediating centers of the allosteric interaction networks. The results of this study provide a novel insight into allosteric regulatory mechanisms of SARS-CoV-2 spike proteins showing that mutations at the key regulatory positions can differentially modulate distribution of states and determine topography of signal communication pathways operating through state-specific cascades of control switch points. This analysis provides a plausible strategy for allosteric probing of the conformational equilibrium and therapeutic intervention by targeting specific hotspots of allosteric interactions and communications in the SARS-CoV-2 spike proteins.Highly efficient light-harvesting systems with the sequential energy transfer process are significant for utilizing solar energy in photosynthesis. Herein, we report a quadrilateral platinum(II) metallacycle containing tetraphenylethylene (M1) as a light-harvesting platform. The M1 assembly serves as an ideal donor because of the aggregation-induced emission (AIE) effect, realizing two-step sequential energy transfer from the M1 assembly to eosin Y (ESY) and then to sulforhodamine (SR101) with high efficiency. ESY was used as a bridge in a relay mode during this process. To better mimic natural photosynthesis, the M1-ESY-SR101 system was utilized as photochemical catalysis for alkylation of C-H bonds in aqueous solution, showing enhanced catalytic activity as compared with the M1-ESY system or ESY/SR101 alone.The main aim in the present report is to gain a deeper understanding of typical 1,3-dipolar cycloadditions by means of three chemical reactivity models in a unified perspective conceptual density functional theory, distortion/interaction, and reaction force analysis. The focus is to explore the information provided by each reactivity model and how they complement or reinforce each other. Our results showed that the Bell-Evans-Polanyi (BEP) relationship is fulfilled, which is consistent with the Hammond-Leffler postulate. The electronic chemical potential based analysis classifies the reactions as HOMO-, HOMO/LUMO-, and LUMO-controlled reactions as the activation energy increases. It seems likely that HOMO-controlled reaction shifts into LUMO-controlled one as the transition state (TS) position does from early into late. Therefore, the transition from HOMO- (and early TS) into LUMO-controlled (and late TS) is paid by shifting the overall energy change into an endothermic direction, thus supporting the fulfillmement that BEP is fulfilled for similar reactions proceeding by a quite alike degree of synchronicity.Herein, we report a highly rare robust 4d-5f bimetal-organic framework that shows high porosity and thermal/chemical stability and thus is capable of removing trace SO2 from a SO2/CO2/N2 mixture even under humid conditions. This work not only shows a novel adsorbent for SO2 removal but also extends the function of actinium-based coordination compounds.The aroma of aged garlic extract (AGE) has been recently characterized as a complexity of seasoning-like, metallic, fatty, and acidic notes; most of the important aroma compounds were identified in a previous study. Besides the 25 previously identified aromas of AGE, several of the odor compounds that contribute to the acidic notes were isolated and identified using various analytical techniques, including gas chromatography coupled with an olfactometry monitoring system (GC-O), accurate and high-performance preparative GC system, GC-MS analysis, and sensory evaluation. CDK inhibitor The identified aromas include 2,4-dimethyl-1,3-dithiolane, 2,5-dimethyl-1,4-dithiane, and 2,6-dimethyl-1,4-dithiane. Interestingly, AGE contains all stereoscopic isomers of each of these components. An aroma recombinant composed of the newly identified acidic odors with other key odorants showed good agreement with the aroma of AGE.Although the toxicokinetics of organic pollutants in soil invertebrates under optimal and constant temperature has been widely reported, their uptake, elimination, and bioaccumulation under suboptimal temperatures, and especially daily fluctuating temperature (FT) regimes have received only little research attention. In this study, the uptake, elimination, and bioaccumulation of phenanthrene (PHE) in Enchytraeus albidus (Oligochaeta) under different constant temperatures, and an FT regime were investigated in a natural soil. In general, the PHE concentrations in worm tissues reached steady state within 14 days at different temperatures. The uptake (ku) and elimination (ke) rate constants and the bioaccumulation increased with increasing temperature likely because of an increased diffusivity of PHE into the worms and an increased metabolic rate. Interestingly, the bioaccumulation factor of PHE in E. albidus showed a positive relationship with temperature because the slope of the ku-temperature relationship was larger than that of the ke-temperature relationship.