Computational Investigations of the Chalcogen-Substituted Carboxylic Acids RC(=O)XH and RC(=X)OH and their Dimers [RC(=O)XH]2 and [RC(=X)OH]2 (X=S, Se, Te)

Semiempirical and ab initio theoretical methods have been used to investigate molecular structures of the chalcogen-substituted carboxylic acid isomers RC(=O)XH (chalcogenol acid) and RC(=X)OH (chalcogenon acid). A recent experimental report suggests that the chalcogenon isomers, although less stable at room temperature, predominate at low temperature in polar solvents and that there is only a small barrier to isomerization between the isomers. Theoretical calculations have been used to locate minimum energy structures of chalcogen-substituted carboxylic acid isomers and to calculate energy differences between pairs of isomers. Carboxylic acids are well known to dimerize, especially in the gas phase and in non-polar solvents. We have, therefore, also calculated energies of dimerization of the chalcogen-substituted acids by optimizing the geometries of the symmetric dimers. We note that the PM3 level of theory is only qualitatively correct for sulfur- and selenium-containing species but fails even qualitatively for the tellurium-containing compounds. Ab initio results confirm the experimental observations and provide good estimates of both isomerization and dimerization energies. We conclude that for many functional groups with tautomers RC(=X)YH and RC(=Y)XH, the more acidic tautomer is the one with the acid proton on the smaller, more electronegative atom, although in many cases this may not be the more stable tautomer.Electronic Supplementary Material available.     

Frequent overexpression of CADM1/IGSF4 in lung adenocarcinoma

We reported comprehensive screening for antigens (Ags) overexpressed on various carcinomas via isolation of human monoclonal antibodies (mAbs) that may be therapeutic in a previous paper (Proc. Natl. Acad. Sci. USA 105, 7287-7292, 2008). Twenty-one distinct Ags highly expressed on several carcinomas were identified and 356 mAbs with unique sequences turned out to bind to one of the 21 Ags. Among them CADM1/IGSF4 which had been originally referred to as tumor suppressor lung cancer 1 (TSLC1) was included. Therefore we examined the expression of CADM1 in lung cancers in this study. Eight different anti CADM1 mAbs were used for immunohistochemical analysis of 29 fresh lung cancer specimens. Staining patterns were categorized to six groups based on the extent of positive staining and the localization of stained portions. While overexpression of CADM1 was observed on the cell surface of adenocarcinomas at a high frequency, around 60%, positive stainings were rarely observed on that of other lung carcinomas including squamous cell carcinomas. Moreover, some clones among the eight mAbs gave different staining patterns from those by the other clones against the same fresh specimen, suggesting presence of variant forms of CADM1 differentiated by mAbs.     

Characteristics of microwave evoked body movements in mice

Microwave evoked body movements were studied in mice. A resonant cavity was used to provide head and neck exposure of the mouse to pulsed and gated continuous wave (CW) 1.25 GHz microwaves. No difference in response to pulsed and gated CW stimuli of equal average power was found. The incidence of the microwave evoked body movements increased proportionally with specific absorption (dose) when the whole-body average specific absorption rate was at a constant level (7300 W/kg). Under a constant average specific absorption rate, the response incidence reached a plateau at 0.9 kJ/kg. For doses higher than 0.9 kJ/kg, response incidence was proportional to the specific absorption rate and reached a plateau at 900 W/kg. Body movements could be evoked by a single microwave pulse. The lowest whole-body specific absorption (SA) tested was 0.18 kJ/kg, and the corresponding brain SA was 0.29 kJ/kg. Bulk heating potentials of these SAs were less than 0.1 °C. For doses higher than 0.9 kJ/kg, the response incidence was also proportional to subcutaneous temperature increment and subcutaneous heating rate. The extrapolated absolute thresholds (0% incidence) were 1.21 °C temperature increment and 0.24 °C/s heating rate. Due to high subcutaneous heating rates, these microwaves must be perceived by the mouse as an intense thermal sensation but not a pain sensation because the temperature increment was well below the threshold for thermal pain. Results of the present study should be considered in promulgation of personnel protection guideline against high peak power but low average power microwaves. © 1994 Wiley-Liss, Inc.     

The latitudinal position of peak marine diversity in living and fossil biotas

Aim Peak marine taxonomic diversity has only rarely occurred at or near the equator during the Phanerozoic Eon, in contrast to the present‐day pattern. This fundamental difference is difficult to reconcile because the latitude at which peak diversity occurs for living marine taxa has not yet been explicitly determined at a broad taxonomic and spatial scale. Here, we attempt to determine this value in order to compare the contemporary and fossil patterns directly. Location Our data are global in coverage. Methods We used a literature compilation of 149 present‐day marine latitudinal diversity gradients. We summed the number of marine taxa that exhibited peak diversity within 10° latitudinal bins. In addition, we recorded locality data, general habitat (benthic/pelagic), and the taxonomic level of the study organisms. Results We found that peak diversity for most sampled marine taxa currently occurs between 10° and 20° N, even after correcting for a Northern Hemisphere sampling bias. Moreover, this peak position is a global phenomenon: it is found across habitats and higher taxa, within all sampled ocean basins, and on both sides of the Atlantic and Pacific oceans. Benthic taxa, which dominate our data, exhibit one peak at 10°–20° N, while pelagic taxa exhibit a peak at 10°–20° N and an additional peak at 10°–20° S, producing a distinct trough at the equator. Main conclusions Our data indicate that peak marine diversity for many taxa is currently within 10°–20° N rather than at the equator, and that this is not likely to result from either undersampling at lower latitudes or the pattern being dominated by a particular taxon. Possible explanations may include a coincidence with the intertropical convergence zone, a mid‐domain effect, abundant shallow marine habitat, or high ocean temperatures at latitudes nearest the equator. Regardless of its exact cause, the position of peak diversity should be considered a fundamental feature of the latitudinal diversity gradient that must be accounted for within attempts to explain the latter’s existence.     

榆木蠹蛾生物学特性观察

结合田间观察和室内试验,对榆木蠹蛾HolcocerusvicariusWalker的生物学特性进行了较为系统的研究。结果表明,榆木蠹蛾在宁夏3年发生1代,幼虫主要危害枝干和根颈部,幼虫在蛀道内越冬,5月下旬老熟幼虫在被害树周围5—10cm深的沙土内分散化蛹,蛹期（21±5）d。6月初成虫开始出现,有2个羽化高峰,分别为6月中旬和7月下旬,成虫羽化当晚即可交尾,交尾当天或第2天产卵,每雌蛾产卵最多达720粒,卵期（17±5）d,孵化率为72％～88％。未交尾雌雄成虫寿命为5—6d,交尾后雌雄成虫寿命缩短为3—5d。初孵幼虫于6月中旬始见,10月下旬幼虫开始越冬。幼虫孵化后,先危害韧皮部,常10多条聚集在一起,稍大一点即蛀入木质部。本研究为制定切实可行的榆木蠹蛾有效防治提供理论依据。     

Phosphorylation state regulates the localization of Scribble at adherens junctions and its association with E-cadherin-catenin complexes

Mammalian ortholog of Scribble tumor suppressor has been reported to regulate cadherin-mediated epithelial cell adhesion by stabilizing the coupling of E-cadherin with catenins, but the molecular mechanism involved remains unknown. In this study, we investigated the relationship between the localization of mouse Scribble at cadherin-based adherens junctions (AJs) and its phosphorylation state. Immunofluorescence staining confirmed that Scribble was localized at AJs as well as at the basolateral plasma membrane in epithelial cells. We found that Scribble was detected as two bands by Western blotting analysis and that the band shift to the higher molecular weight was dependent on its phosphorylation at Ser 1601. Triton X-100 treatment extracted Scribble localized on the basolateral membrane but not Scribble localized at AJs in cultured epithelial cells, and the Triton X-100-resistant Scribble was the Ser 1601-unphosphorylated form. Conversely, an in-house-generated antibody that predominantly recognized Ser 1601-phosphorylated Scribble only detected Scribble protein on the lateral plasma membrane. Furthermore, Ser 1601-unphosphorylated Scribble was selectively coprecipitated with E-cadherin–catenin complexes in E-cadherin-expressing mouse L fibroblasts. Taken together, these results suggest that the phosphorylation state of Scribble regulates its complex formation with the E-cadherin–catenin system and may control cadherin-mediated cell–cell adhesion.     

氧合血红蛋白Fe-O2键合态 ab initio 研究

本文报道用自旋非限制Hartree-Fock方法(spin unrestricted Hartree-Fock method简写UHF)对氧合血红蛋白的Fe-O₂键合态进行ab initio研究。结果表明Fe^(Ⅱ)、Oc和Or的Mulliken布居值分别为24.18、8.19和7.64。这说明氧合血红蛋白的Fe-O₂键合态不发生电子转移。研究模型所得到的频率与实验频率基本一致。研究结果不支持Weiss提出的Fe³⁺O₂^-模型,为解释血红蛋白传输氧的作用机理提供了新的理论依据。     

Urinary and serum electrolyte changes in athletes during periodic and continuous hypokinetic and ambulatory conditions

Hypokinesia (HK) (diminished movement) induces significant electrolyte changes, but little is known about the effect of periodic hypokinesia (PHK) on minerals. The aim of this study was to measure the effect of PHK and continuous hypokinesia (CHK) on urinary and serum electrolytes. Studies were done during a 30-d period of prehypokinesia (HK) and during 364 d of PHK and CHK periods. Thirty male athletes aged 24.6±7.7 yr were chosen as subjects. They were equally divided into three groups: unrestricted ambulatory control subjects (UACS), continuously hypokinetic subjects (CHKS), and periodically hypokinetic subjects (PHKS). The UACS group experienced no changes in the daily activities and regular training and they were maintained under an average running distance of 11.7 km/d. The CHKS group was limited to an average walking distance of 0.7 km/d; and the PHKS group was limited to an average walking distance of 0.7 and running distance of 11.7 km/d for 5 d and 2 d/wk, respectively, for a period of 364 d. Urinary and serum phosphate (P), calcium (Ca), sodium (Na) and potassium (K), serum intact parathyroid hormone (iPTH), calcitonin (CT), plasma renin activity (PRA) and aldosterone (PA) levels, food and water intakes, and physical characteristics were measured. Urinary P, Ca, Na, and K loss, serum Ca, P, Na, and K, and PRA and PA values increased significantly (p≤0.01), whereas serum iPTH and CT levels decreased significantly (p≤0.01) in the PHKS and CHKS groups when compared with the UACS group. However, significant (p≤0.01) differences were observed between PHKS and CHKS groups regarding urinary and serum electrolytes, serum and plasma hormones. Food and water intakes, body weight, body fat, and peak oxygen uptake decreased significantly (p ≤ 0.01) in the CHKS group when compared with PHKS and UACS groups. Food and fluid intakes, body fat, and body weight increased significantly (p≤0.01), whereas peak oxygen uptake remained significantly (p≤0.01) higher in the PHKS group when compared with the CHKS group. Serum and urinary minerals, serum hormones, food and fluid intakes, and physical characteristics did not change significantly (p>0.01) in the UACS group when compared with their baseline control values. It was shown that both PHK and CHK induce significant serum and urinary electrolyte changes. However, urinary and serum electrolyte changes were significantly (p≤0.01) greater during PHK than CHK. It was concluded that the greater the stability of muscular activity, the smaller the serum and urinary electrolyte changes during prolonged HK.