Ab initio study of long-range electron transfer between biphenyl anion radical and naphthalene

After the separation of the donor, the aeceptor, and the σ-type bridge from the π-σ-π system, the geometries of biphenyl, biphenyl anion radical, naphthalene, and naphthalene anion radical are optimized, and then the reorganization energy for the intermolecular electron transfer (ET) at the levels of HF/4-31G and HF/DZP is calculated. The ET matrix elements of the self-exchange reactions of the π-σ-π systems have been calculated by means of both the direct calculation based on the variational principle, and the transition energy between the molecular orbitals at the linear coordinate R=0.5. For the cross reactions, the ET matrix element and the geometry of the transition state are determined by searching the minimum energy splitting △_(min) along the reaction coordinate. In the evaluation of the solvent reorganization energy of the ET in solution, the Marcus' two-sphere model has been invoked. A few of ET rate constants for the intramolecular ET reactions for the π-σ-π systems, which contain     

Distortion-Invariant Binary Image Recognition Based on Central Projection Correlation

A method of central projection correlation which is invariant to distortion of shift, scale and rotation of the binary target image is proposed. A 2-D binary image is transformed into an 1-D central projection referring to the centroid of the binary image. The distortion-invariant central projection correlation is successfully performed by computer simulations and its optical implementation is presented.     

抗肿瘤多酸药物[Mo7O24]6-的电子结构研究

运用第一原理密度泛涵理论中的离散变分方法（ＤＦＴ－ＤＶＭ）对具有抗肿瘤活性的多酸药物三合水七钼酸异丙基胺的阴离子「Ｍｏ７Ｏ２４」＾６－进行了电子结构，获得了键级、不等价原子的电子占据数、原子净电荷，分子轨道能级以及「Ｍｏ７Ｏ２４」＾６－的ＨＯＭＯ和ＬＵＭＯ组成等数据，并对该药物的活性和作用机理从电子结构的角度进行了讨论。     

Aspect-ratio dependent oscillatory thermocapillary convection in the floating half zone

The dependency of the critical Marangoni number on the geometrical aspect ratio of the floating half zone is essential to predict the onset of oscillatory thermocapillary convection.The experimental studies in the microgravity conditions on floating half zones of several centimeters in diameter have predicted that the critical Marangoni number increases with the increasing aspect ratio,and the terrestrial experimental studies have predicted the contradictory conclusion for floating half zones of several mil...     

Synthesis and biological evaluation of a lipopeptide-based methamphetamine vaccine

We describe an application of carrier protein-free strategy in constructing a fully synthetic methamphetamine (METH) vaccine that contains three components: Toll-like receptor 2 ligand, Th2 epitope, and METH hapten. The immunological evaluation in mice revealed high titers of METH-specific antibodies induced by the construct and the activation of humoral immunity that would be beneficial for neutralization and clearance of the METH molecule. Behavioral experiments indicated that the synthetic vaccine attenuated the acquisition of METH-induced conditioned place preference and inhibited the initiation and expression of METH-induced locomotor sensitization. These results demonstrate that the lipopeptide-based vaccine has invoked an immune response and showed the potential of preventing the rewarding and psychoactive effects of METH.     

3D visualization of the microstructure of Quedius beesoni Cameron using micro-CT

The investigation of the internal morphology of insects is usually performed using classical microtomy yielding optical micrographs of stained thin sections. The achievement of high-quality cross sections for microtomy is time-consuming and the risk of damaging sections is unavoidable. Moreover, the approach is impractical, in particular when quick acquisition of 3D structural information is required. Recently, X-ray computed microtomography (micro-CT) with a high spatial resolution was considered as a potential tool for the morphological classification of insects. We used micro-CT to investigate Quedius beesoni Cameron at the cellular length scale. This method provides a new powerful and nondestructive approach to obtain 3D structural information on the biological organization of insects. The preliminary images presented in this contribution clearly reveal the endoskeleton and the muscles of the head and the thorax with a full 3D structure. We also reconstructed the 3D structure of the brain of Quedius beesoni Cameron, and this is the first reconstruction in Staphylinidae, which will be a great advancement for morphological and phylogenic research. We claim that both the spatial resolution and the contrast characteristic of micro-CT imaging may fulfill the requirements necessary for zoological insect morphology and phylogeny, in particular, when a classification of a rare and unique insect specimen is required.     

Investigation of the Effect of Four Organic Acids in Radix Isatidis on E. coli Growth by Microcalorimetry

The inhibitory effects of four organic acids (OAs) in Radix Isatidis, a traditional Chinese medicinal herb, on Escherichia coli (E. coli) growth were investigated by microcalorimetry. The power‐time curves of E. coli growth with and without OAs were acquired, meanwhile the extent and duration of inhibitory effects on the metabolism were evaluated by growth rate constants (k₁, k₂), half inhibitory ratio (IC₅₀), maximum heat output (P_max) and peak time (t_p). The values of k₁ and k₂ of E. coli growth in the presence of the four OAs decreased with the increasing concentrations of OAs. Moreover, P_max was reduced and the value of t_p increased with increasing concentrations of the four drugs. The sequence of anti‐microbial activity of the four OAs was: syringic acid>2‐amino‐benzoic acid>salicylic acid>benzoic acid. IC₅₀ of the four OAs was respectively 56 µg/mL for syringic acid, 75 µg/mL for 2‐amino‐benzoic acid, 86 µg/mL for salicylic acid and 224 µg/mL for benzoic acid. The existence of the functional groups on phenyl ring improves the anti‐microbial activity compared to benzoic acid. The functional groups methoxyl at C(3) and C(5) improve anti‐microbial activity more strongly than the other functional groups, and the functional group amino at C(2) improve anti‐microbial activity more strongly than hydroxyl at C(2) on phenyl ring.     

Synthesis and Crystal Structure of （R）-4-Hydroxymethyl-2-thioxo Thiazolidine and Its Asymmetric Catalysis

(R)-4-Hydroxymethyl-2-thioxo thiazolidine as a new chiral catalyst in the asymmetric addition of diethyl-zinc to benzaldehyde was synthesized from (R)-4-hydroxymethyl-2-thioxo thiazolidine carboxylic acid and its crystal structure was determined by X-ray diffraction method. The compound was crystallized in the orthorhombic system, space group P212121 with unit cell dimensions a=0.67253(12) nm; b=0.89164(17) rim; c=1.06146(19) nm, volume 0.6365(2) nm3; Z=4, calculated denisity 1.557 Mg/m3; absorption coefficient 0.733 mm-1; F(000)=312. The X-ray crystal structure analysis reveals that the compound has a thione group.