A generalized higher order kernel energy approximation method

We present a general mathematical model that can be used to improve almost all fragment‐based methods for ab initio calculation of total molecular energy. Fragment‐based methods of computing total molecular energy mathematically decompose a molecule into smaller fragments, quantum‐mechanically compute the energies of single and multiple fragments, and then combine the computed fragment energies in some particular way to compute the total molecular energy. Because the kernel energy method (KEM) is a fragment‐based method that has been used with much success on many biological molecules, our model is presented in the context of the KEM in particular. In this generalized model, the total energy is not based on sums of all possible double‐, triple‐, and quadruple‐kernel interactions, but on the interactions of precisely those combinations of kernels that are connected in the mathematical graph that represents the fragmented molecule. This makes it possible to estimate total molecular energy with high accuracy and no superfluous computation and greatly extends the utility of the KEM and other fragment‐based methods. We demonstrate the practicality and effectiveness of our model by presenting how it has been used on the yeast initiator tRNA molecule, ytRN (1YFG in the Protein Data Bank), with kernel computations using the Hartree‐Fock equations with a limited basis of Gaussian STO‐3G type. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Effect of Poly(3‐octylthiophene) Doping on the Attachment and Proliferation of Osteoblasts

The effect of doping P3OT with ferric chloride on the attachment and proliferation of MC3T3‐E1 osteoblasts is reported. Cell density and area correlated strongly with doping concentration: cells were larger and exhibited better spreading as doping increased. Cells cultured on undoped P3OT showed a decrease in proliferation between 24 and 48 h followed by a recovery after 72 h. However, this trend diminished with increasing doping concentration, and disappeared completely at the highest dopant level investigated. Analysis of cell‐cell spatial distributions suggested that contact inhibition of proliferation occurred similarly on both undoped and doped P3OT. From these results, FeCl₃‐doping had no significant deleterious effect on attachment or proliferation of osteoblasts in vitro.

     

碳源对SBR单级好氧工艺中微生物摄磷能力的影响及其机理研究

以两种典型基质：葡萄糖（R1）和乙酸钠（R2）作为单一碳源,考察了SBR单级好氧工艺在R1和R2中的除磷效果,并通过比较各自微生物体内储能物质的变化,探讨了SBR单级好氧工艺以不同基质作为碳源时影响其微生物摄磷能力的根本原因．结果表明：R1和R2中均观察到明显的超量摄磷现象,但在运行条件完全相同的情况下,两系统中微生物摄磷能力以及体内储能物质有很大的差别．稳定运行后,R1和R2中单位混合液挥发性悬浮固体（MLVSS）的总磷（TP）去除量分别为6．7～7．4、2．7～3．2mg·g^-1．R1中微生物体内储能物质多β羟基烷酸盐（PHA）含量没有明显的变化,另一储能物质糖原质在好氧段外碳源（葡萄糖）存在时有明显的积累现象（糖原质的最大积累量为3．21mmol-C·g^-1）,在好氧段外碳源消耗完后呈下降趋势,并在好氧结束时下降到好氧前水平;R2中PHA与糖原质在好氧段外碳源（乙酸钠）存在时均有明显的积累现象（外碳源消耗完时PHA与糖原质积累量分别为2．1,0．55mmol—C·g^-1）,PHA在好氧段外碳源消耗完后呈下降趋势,并在好氧结束时也几平下降到好氧前水平,而糖原质却在外碳源消耗完后继续积累,并在好氧2h左右时达到最大值（糖原质最大积累量为0．88mmol—C·g^-1）,此后下降明显,在好氧结束时也几乎恢复到原始水平．在整个好氧过程中,R1中内碳源（PHA与糖原质）的积累／转化量大于R2系统．在闲置期内,R1与R2中PHA与糖原质均没有明显变化,但却观察到明显的释磷现象,且R1释磷量多于R2系统．此研究显示,由于R1与R2中进水碳源不同,在其反应系统内碳源的好氧代谢途径有所差别,使各自微生物在好氧段体内储能物质的类型与积累／转化量也有所不同,各自微生物在好氧摄磷时得到的可利用的能量也不同,因而各自微生物的摄磷能力亦有所差别．     

新型N-[cis-3-(2-氯-3,3,3-三氟丙烯基)-2,2-二甲基环丙烷基羰基]-N'-芳氧乙酰肼的合成与生物活性

为了寻找高效、低毒的农药先导化合物,利用cis-3-(2-氯-3,3,3-三氟丙烯基)-2,2-二甲基环丙烷酰氯(1)与芳氧乙酰肼的缩合反应,合成了12种未见文献报道的目标化合物,其结构经IR,1H NMR,MS和元素分析测试技术确证.初步的生物活性测定结果表明,部分目标化合物在100 mg/L浓度下对双子叶植物(油菜)显示出良好的除草活性;同时,部分化合物在200 mg/L浓度下对蚕豆蚜虫(Aphis fabas)显示出较好的杀虫活性.     

Solid-phase molecularly imprinted pre-concentration and spectrophotometric determination of isoxicam in pharmaceuticals and human serum

A selective molecularly imprinted polymer (MIP) has been synthesized for isoxicam pre-concentration, followed by its spectrophotometric determination based on hydrogen bonding interactions between examined drug and alizarin yellow GG. This method is able to evaluate isoxicam in range of 1.0 × 10⁻³ to 20.0 μg mL⁻¹, with a limit of determination of 1.0 ng mL⁻¹. The retention capacity and pre-concentration factor of prepared sorbent are 18.5 mg g⁻¹ and 200, respectively; and the prepared MIPs can be reused at least for five times. The MIP capability for isoxicam selection and extraction from the solution is higher than non-imprinted polymer (NIP). Under optimum conditions, this procedure can be successfully applied to assay trace amounts of isoxicam in pharmaceutical and biological samples.     

一枝蒿酮酸苄酯类衍生物的合成、体外抗流感病毒和单纯I, II型疱疹病毒活性研究

为了提高一枝蒿酮酸的生物活性, 以一枝蒿酮酸和取代苄醇为原料. 在偶联剂DCC/DMAP的作用下, 合成了10种一枝蒿酮酸苄酯衍生物2a～2j, 所合成的化合物均经过IR, 1H NMR, ESI-MS等分析方法进行了表征, 并对所合成的化合物2a～2j进行了初步的体外抗A, B型流感病毒和单纯I, II型疱疹病毒活性研究, 结果表明: 大部分化合物对A, B型流感病毒具有较强的抑制活性, 其中化合物2e抑制A3, B型流感病毒的IC50值分别为5.5, 5.5 μmol/L, 化合物2i抑制A型流感病毒IC50值为: 7.8 μmol/L, 化合物2e和2i可作为抗流感病毒的先导化合物; 大部分化合物在0.1 μg/mL浓度下对I, II型疱疹病毒具有显著的抑制活性．     

Iodine determination in biological materials by ICP-MS

The present work describes an analytical procedure for the determination of the total iodine content in biological materials (serum, milk, plants, tissues etc.). Liquid samples can be directly analyzed after dilution, if necessary, by ICP-MS. Milk powder, plants and tissues were dissolved by using a modified simple Schöninger combustion, subsequently the residue was taken up in 0.1 mol/l NaOH and this solution was analyzed by ICP-MS. The detection limit is in the range of 0.01 g/l. The method was tested using different CRMs certified for the iodine content.     

Semi-rigid analogues of the calcium antagonist verapamil: A molecular modelling study

Summary In this work the rigid-analogue approach has been used to obtain information on the active conformation(s) of the calcium antagonist verapamil. A series of semi-rigid analogues of verapamil were synthesized and their biological activities evaluated on guinea-pig heart and aorta. These molecules were analysed by means of molecular modelling techniques.On the basis of the pharmacological profile and conformational analysis of these compounds, two different models for negative inotropic and negative chronotropic activity are proposed. The two actions seem to be due to conformations of the molecules which differ in the orientation of their phenylethylamino groups.     

微藻生物固碳技术进展和发展趋势

大气中CO2含量升高是导致温室效应的主要原因,因此,减少CO2的排放和积累是解决全球气候变暖的重点.传统的CO2减排方法包括捕集(capture)和储存(storage),涉及化学吸附、物理吸收、膜分离和低温蒸馏等一系列物理化学方法,但其均存在成本高和不可再生等缺点.通过种植或养殖生物质可以捕集CO2.微藻生长周期短、光合效率高,其CO2固定效率为一般陆生植物的10~50倍;同时微藻生长速度快,能利用不可耕地,具有广阔的发展前景.本文概述了适用的藻种及所能达到的CO2固定效果,分析了光生物反应器类型、光照强度、光周期、温度、pH、CO2浓度、CO2吸收效率、气体传质效率和营养需求(包括来自市政和工业农废水中的N、P等营养)等多种因素对微藻固碳效果的影响.最后,对微藻固碳的实际应用和经济可行性进行了评估,展望了微藻固碳技术的发展和应用前景.     

3-取代-6-吡唑基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑类衍生物的合成及生物活性

将5-取代吡唑-3-甲酸乙酯1位甲基化,经水解反应得到3种中间体1-甲基-5-取代1H-吡唑-3-甲酸（2a~2c）;以不同取代的羧酸为原料经一系列反应合成6种中间体3-取代4-氨基-5-巯基-1,2,4-均三唑（3a~3f）;将中间体（2a~2c）和（3a~3f）在三氯氧磷条件下反应,合成出18种1,2,4-三唑并[3,4-b]-1,3,4-噻二唑类化合物(4a~4r),均未见文献报道。 通过IR、1H NMR、13C NMR和元素分析表征了化合物结构。 初步的生物活性测试结果显示,所合成的化合物均表现出不同程度的生长素活性和抑菌活性。 并选取抑菌活性较好的两个化合物进行抗菌药物最低抑菌浓度(MIC)的测定。