An Activatable 19F MRI Molecular Probe for Sensing and Imaging of Norepinephrine

Norepinephrine (NE), acting as both a neurotransmitter and hormone, plays a significant role in regulating the action of the brain and body. Many studies have demonstrated a strong correlation between mental disorders and aberrant NE levels. Therefore, it is of urgent demand to develop in vivo analytical methods of NE for diagnostic assessment and mechanistic investigations of mental diseases. Herein, we report a ¹⁹F MRI probe ( NRFP ) for sensing and imaging NE, which is constructed by conjugating a gadolinium chelate to a fluorine-containing moiety through a NE-responsive aromatic thiocarbonate linkage. The capacity and specificity of NRFP for detecting NE is validated with in vitro detecting/imaging experiments. Furthermore, the feasibility of NRFP for visualizing NE in animals is illustrated by ex vivo and in vivo imaging experiments, demonstrating the promising potential of NRFP for selective detection and specific imaging of NE in deep tissues of living subjects.     

线虫孵化信息素Glycinoeclepin A的生物活性及合成研究进展

大豆胞囊线虫病作为影响大豆产量的主要病害之一,非常难以防治,给全世界大豆主产地带来了严重的经济损失.Glycinoeclepin A是一个从四季豆根系的干粉中提取纯化得到的化学信息素,能够特异性地促进大豆胞囊线虫孵化,其生物活性可达10^-12g/mL(25℃,水溶液),具有成为新型杀线虫绿色生物农药的巨大潜质.概述了大豆胞囊线虫的繁殖与传统防治方法、glycinoeclepin A的分离与生物活性以及自其发现以来全世界有机合成化学家对该天然产物的全合成和构效关系研究进展.     

Nanohybridization of CoS2/MoS2 Heterostructure with Polyoxometalate on Functionalized Reduced Graphene Oxide for High-Performance LIBs

To address the poor cycling stability and low rate capability of MoS₂ as electrode materials for lithium-ion batteries (LIBs), herein, the CoS₂/MoS₂/PDDA-rGO/PMo₁₂ nanocomposites are constructed via a simple hydrothermal process, combining the advantages of all three, namely, CoS₂/MoS₂ heterojunction and polyoxometalates (POMs) provide abundant catalytically active sites and increase the multi-electron transfer ability, and the positively charged poly(diallyldimethylammonium chloride) modified reduced graphene oxide (PDDA-rGO) improve electronic conductivity and effectively prevent the aggregation of MoS₂, meanwhile stabilize the negatively charged [PMo₁₂O₄₀]³⁻. After the electrochemical testing, the resulting CoS₂/MoS₂/PDDA-rGO/PMo₁₂ nanocomposite achieved 1055 mA h g⁻¹ initial specific capacities and stabilized at 740 mA h g⁻¹ after 150 cycles at 100 mA g⁻¹ current density. And the specific capacities of MoS₂, MoS₂/PDDA-rGO, CoS₂/MoS₂, and CoS₂/MoS₂/PDDA-rGO were 201, 421, 518, and 589 at 100 mA g⁻¹ after 150 cycles, respectively. The fact of the greatly improving capacity of MoS₂-based nanocomposites suggests its potential for high performance electrode materials of LIBs. Moreover, the lithium storage mechanism of CoS₂/MoS₂/PDDA-rGO/PMo₁₂ has been discussed on the basis of cyclic voltammetry with different scan rates.     

基于六硼化镧与壳聚糖的光热转换生物材料

为实现光合细菌(PSB)产氢过程的光分频利用,用六硼化镧(LaB_6)和壳聚糖制备了光热转换发光发热生物材料,研究了不同LaB_6纳米颗粒的生物材料在可见光下的吸光特性和光热转换特性。研究发现:该生物材料能较好地透过510~650 nm波长的光为PSB产氢供给光能,而其他波段的光用于激发LaB_6粒子产热为PSB提供热能。LaB_6纳米颗粒的吸光度及光热转换能力受颗粒尺寸影响显著,当生物材料中LaB_6颗粒平均水力直径为295 nm时,12 min内的温升速率为0.41℃/min,是载玻片的5.4倍。     

Monte Carlo simulations of biomolecules: The MC module in CHARMM

We describe the implementation of a general and flexible Monte Carlo (MC) module for the program CHARMM, which is used widely for modeling biomolecular systems with empirical energy functions. Construction and use of an almost arbitrary move set with only a few commands is made possible by providing several predefined types of moves that can be combined. Sampling can be enhanced by noncanonical acceptance criteria, automatic optimization of step sizes, and energy minimization. A systematic procedure for improving MC move sets is introduced and applied to simulations of two peptides. The resulting move sets allow MC to sample the configuration spaces of these systems much more rapidly than Langevin dynamics. The rate of convergence of the difference in free energy between ethane and methanol in explicit solvent is also examined, and comparable performances are observed for MC and the Nosé-Hoover algorithm. Its ease of use combined with its sampling efficiency make the MC module in CHARMM an attractive alternative for exploring the behavior of biomolecular systems.     

Dynamic coupling between coordinates in a model for biomolecular isomerization

To understand a complex reaction, it is necessary to project the dynamics of the system onto a low-dimensional subspace of physically meaningful coordinates. We recently introduced an automatic method for identifying coordinates that relate closely to stable-state commitment probabilities and successfully applied it to a model for biomolecular isomerization, the C(7eq)-->alpha(R) transition of the alanine dipeptide [A. Ma and A. R. Dinner, J. Phys. Chem. B 109, 6769 (2005)]. Here, we explore approximate means for estimating diffusion tensors for systems subject to restraints in one and two dimensions and then use the results together with an extension of Kramers theory for unimolecular reaction rates [A. Berezhkovskii and A. Szabo, J. Chem. Phys. 122, 014503 (2005)] to show explicitly that both the potential of mean force and the diffusion tensor are essential for describing the dynamics of the alanine dipeptide quantitatively. In particular, the signficance of off-diagonal elements of the diffusion tensor suggests that the coordinates of interest are coupled by the hydrodynamic-like response of the bath of remaining degrees of freedom.     

State-resolved thermalization of singlet and mixed singlet-triplet states of CH2

The role of mixed states in the collision-induced thermalization, intersystem crossing, and reactive loss of CH(2) (~a (1)A1) has been monitored using Doppler-resolved transient frequency modulation absorption spectroscopy. Singlet CH(2) is produced in a hot initial distribution of translation and rotational energy states in the 308 nm photodissociation of ketene in a large excess of argon. Collisions with Ar and ketene cool the translational and rotational degrees of freedom, while depleting the total singlet CH(2) population through reaction and intersystem crossing. Direct monitoring of the time-dependent populations of rotational levels containing mixed singlet and triplet character reveals a rapid interconversion between the two components, but no discernable difference between the kinetics of the pure singlet and mixed states at longer times.