An in silico ensemble method for lead discovery: decision forest

Recent progress in combinatorial chemistry and parallel synthesis has radically changed the approach to drug discovery in the pharmaceutical industry. At present, thousands of compounds can be made in a short period, creating a need for fast and effective in silico methods to select the most promising lead candidates. Decision forest is a novel pattern recognition method, which combines the results of multiple distinct but comparable decision tree models to reach a consensus prediction. In this article, a decision forest model was developed using a structurally diverse training data set containing 232 compounds whose estrogen receptor binding activity was tested at the U.S. Food and Drug Administration (FDA)'s National Center for Toxicological Research (NCTR). The model was subsequently validated using a test data set of 463 compounds selected from the literature, and then applied to a large data set with 57,145 compounds as a screening example. The results show that the decision forest method is a fast, reliable and effective in silico approach, which could be useful in drug discovery.     

The oxygen reduction reaction at silver electrodes in high chloride media and the implications for silver nanoparticle toxicity

The oxygen reduction reaction (ORR) at neutral pH in various aqueous chloride-containing solutions was investigated voltammetrically. In particular, the ORR was performed in high chloride containing aqueous media including authentic and synthetic seawater under oxygen saturated conditions and compared with that in aqueous nitrate and perchlorate media. The experimental voltammograms revealed a two-electron process forming hydrogen peroxide in low chloride media. In contrast, high concentration chloride solutions, including both synthetic and authentic seawater showed an increase of overpotential, accompanied by a splitting of the voltammetric peak into two one-electron features indicating the formation of superoxide in the first step and its release from the silver-solution interface. The implications for silver nanoparticle toxicology are discussed given the markedly greater toxicity of superoxide over peroxide and the high levels of chloride in biological media as well as in seawater.

Superoxide produced at silver electrode in seawater.     

Na3Fe(C2O4)3·5H2O的热解过程和FAB-MS断裂规律

以红外光谱法为主要手段，原位“跟踪”测定铁（Ⅲ）与乙二酸形成的配合物Ｎａ３Ｆｅ（Ｃ２Ｏ４）３．５Ｈ２Ｏ的热解过程，分析了气、固相热解产物。并以色谱分析、差热－热重分析和Ｘ－射线粉末衍射法定性、定量地验证其结果。测定了该配合物快原子轰击质谱，提出了断裂规律。铁的二元羧酸配合物的质谱尚属首见。     

CoMoK／γ—Al2O3水煤气变换催化剂的硫化及反硫化

以Ｈ２Ｓ和ＣＳ２作硫化剂，用ＰＰＳ和ＴＰＤＳ方法研究了水煤气变换催化剂ＣｏＭｏＫ／γ－Ａｌ２Ｏ３的硫化及反硫化过程。用Ｈ２Ｓ／Ｈ２硫化时，只发现Ｈ２Ｓ的消耗和Ｈ２Ｏ的生成，用ＣＳ２／Ｈ２硫化时，只发现Ｈ２Ｓ的消耗和Ｈ２Ｏ的生成。用ＣＳ２／Ｈ２硫化时，首先生成ＣＯ２，然后是ＣＨ４，Ｈ２Ｏ和Ｈ２Ｓ，ＴＰＧ实验表明催化剂表面上积炭，造成催化剂和活性降低，但积炭在水煤变换反应进行了逐渐除法。ＴＰＤＳ实验表     

金属酞菁化合物在TiO2表面的分散研究

Dispersion of copper(Ⅱ) phthalocyanine (CuPc), copper(Ⅱ) phthalocyaninesulfonate (CuPcS) and cobalt(Ⅱ)phthalocyaninetetrasulfonate (CoPcTS) on the surface of titanium dioxide was investigated by XRD, XPS, FT-IR and UV-Vis techniques. Results show that interaction between CuPc and TiO2 was very weak and CuPc was difficult to disperse on the surface of the support. While partly sulfurized CuPcS could be dispersed on the surface of support through sulfo-groups and its dispersion capacity was determined to be 0.085 g CuPcS/g TiO2. Completely sulfurlzed CoPcTS could also be dispersed on the surface of TiO2 as a monolayer and its dispersion capacity was 0.12 g CoPcTS/g TiO2. Interactions of the sulfo-groups as well as the electrons of CoPcTS with the surface of TiO2 could be evidenced by FT-IR characterization. Therefore, it was suggested that CoPcTS molecules be adsorbed on the surface of TiO2 in a flat-lying mode while CuPcS in a slanting one. UV-Vis spectra show that the dispersed CuPcS and CoPcTS molecules exist in both forms of monomers and dimers.     

RESEARCH ON CATALYSTS OF ANTI-CARBON DEPOSITION FOR CH_4 REFORMING WITH CO_2

IntroductionMethaneandcarbondioxidearetWomaincompositionsforthegreenhouseeffectandtheworldglobewanningll].ItisbeneficialtoourlivingenviroIUnenttocontrolthereleaseofthesetwogases.Theconversionofmethanetothecommonfeedstocksynthesisgas(carbonmonoxideandhydro…     

贫水电解质体系制备多孔阳极氧化铝模板的研究

在有机溶剂为主的含草酸电解质中,研究了大孔径有序度高的阳极氧化铝(AAO)的一步法电化学制备.实验证实,电解质中水含量的降低能够有效抑制铝的电氧化速率和溶解速率,使得其氧化膜孔道的生长能够稳定进行,所得到的六方孔道排列有序度明显高于纯水溶剂制备的电解质体系下的产物.考察了水含量、有机溶剂种类以及电解质浓度对AAO模板孔道形貌的影响.结果表明,有机溶剂贫水电解质体系使得电氧化电压的选取范围比水溶液电解质体系更宽,孔径连续可调,反应条件温和.该方法适合于制备均匀大孔径的AAO模板.     

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water-assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6-311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2-amino-2-oxozoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline indicates that water as a solvent is favorable for the water-assisted process and slows down the rate of the direct transfer pathway.     

PVA固定化脲酶电极的制作及电极特性的研究

利用PVA低温下的物理交联固定酶,制成酶电极并在不同尿素浓度、pH值、温度等条件下进一步研究这种酶电极的响应特性.     

Theoretical study on the reaction mechanism of vinyl radical with formaldehyde

A detailed computational study is performed on the radical-molecule reaction between the vinyl radical (C2H3) and formaldehyde (H2CO), for which only the direct hydrogen abstraction channel has been considered by previous and very recent theoretical studies. At the Gaussian-3//B3LYP/6-31G(d) and CBS-QB3 levels, the direct H-abstraction forming C2H4 + HCO has barriers of 3.9 and 4.7 kcal/mol, respectively. The addition barrier to form H2CCHCH2O has barriers of 2.8 and 2.3 kcal/mol, respectively. Subsequently, there are two highly competitive dissociation pathways for H2CCHCH2O: One is the formation of the direct H-extrusion product H2CCHCHO + H, and the other is the formation of C2H4 + HCO via the intermediate H2CCH2CHO. Surely, the released energy is large enough to drive the secondary dissociation of HCO to H + CO. Because the involved transition states and intermediates of the H2CCHCH2O evolution all lie energetically lower than the entrance addition transition state, the addition-elimination is more competitive than the direct H-transfer for the C2H3 + H2CO reaction, in contrast to previous expectation. The present results can be useful for future experimental investigation on the title reaction.