Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Al2O3和Cr过渡层对Ag膜光学性质及其附着力的影响

研究了在玻璃基底上镀制Al2O3和Cr过渡层对Ag膜反射率及附着力的影响.分光光度计测试了Ag膜的反射率,结果表明,与Cr过渡层相比,Al2O3过渡层对Ag膜反射率的降低相对较小;而且,随着Al2O3厚度的增加,Ag膜的反射率先增大后减小.XRD与AES测试表明,引入Al2O3或Cr可明显细化Ag晶粒,减弱Ag膜（111）织构;Al2O3作过渡层时,Al原子向Ag层中扩散显著;而Cr作过渡层时,只有少量Cr原子扩散进入Ag层.因此,Al2O3作过渡层能显著增强薄膜与玻璃基体之间的附着力.

炼油企业信息化研究

提出了炼油企业信息化应遵循的指导思想 ,对炼油企业信息化建设目标、框架结构及关键技术进行了研讨.

炼油企业CIMS研究与实践

结合“九五”期间CIMS实施的经历 ,从炼油企业所面临的新问题出发提出了实施CIMS的必要性 ,以炼油企业增值链为基础描述了炼油企业CIMS的一般结构和实施原则 ,最后提出一个实例 ,简要介绍了CL -CIMS的功能结构。

酸化油固定床酶法合成生物柴油研究

酸化油是油脂工业中以皂脚、油脚经酸化处理得到的产品。它的主要成分是游离脂肪酸及中性油，是生产脂肪酸的重要原料，但生产过程中有水解废水的产生，若将其直接排放，既污染了环境又浪费了资源。生物柴油的主要成分是脂肪酸甲酯（fatty acid methyl ester，FAME）。它具有原料丰富而且可再生、可生物降解、无毒、不含芳香烃、二氧化硫等污染物、燃烧排放低、闪点高、运输储存安全等特点。作为石化柴油的潜在替代能源，生物柴油因其独特的优越性和现实的需求越来越受到关注。利用酸化油生产生物柴油不仅可以缓解生物柴油原料不足问题，还可解决酸化油所带来的环境问题。

The convertion of acid oil to biodiesel by use of immobilized Candida lipase absorbed on textile cloth was studied in a fixed bed reactor, which can not only reduce the environmental pollution of acid oil, but also produce a substitute for petroleum diesel. The acid oil mixed with methanol was pumped into three fixed bed reactors in series, and the methanol was added with the molar flow rate same as the acid oil in each reactor. The effects of enzyme content, solvent content, water content, flow rate of reactant and temperature on the enzymatic reaction were analyzed. The result of orthogonal experiments indicates that the optimal transesterification can be performed under the following conditions： immobilized lipase content in acid oil, 20% ; hexane content in acid oil, 10% ; water content in acid oil, 10%, reaction temperature, 50 ℃ ; and flow rate of reactant, 0.08 g/rain. Under these conditions, the FAME content of 90.18% in the product is obtained. The immobilized lipase can be reused with relatively stable activity after glycerol being removed from the surface. By refining, most of the chemical and physical properties of biodiesel will meet the American and Germany biodiesel standards and exceed the Chinese standard of 0^# petroleum diesel except for carbon residue, density and kinematic viscosity.

Lipase-catalyzed synthesis of biodiesel from acid oil in fixed bed reactor

Acid oil, which is a by-product in vegetable oil refining, mainly contains free fatty acids (FFAs) and acylglycerols and is a feedstock for production of biodiesel fuel now. The transesterification of acid oil and methanol to biodiesel was catalyzed by immobilized Candida lipase in fixed bed reactors. The reactant solution was a mixture of acid oil, water, methanol and solvent (hexane) and the main product was biodiesel composed of fatty acid methyl ester (FAME) of which the main component was methyl oleate. The effects of lipase content, solvent content, water content temperature and flow velocity of the reactant on the reaction were analyzed. The experimental results indicate that a maximum FAME content of 90.18% can be obtained in the end product under optimum conditions. Most of the chemical and physical properties of the biodiesel were superior to the standards for 0(#) diesel (GB/T 19147) and biodiesel (DIN V51606 and ASTM D6751).

原油在扰动土壤中入渗的实验研究

随着国家发展对能源的迫切需求,石油作为我国能源的主要构成之一,其开采和冶炼也在不断地增加。然而由于某些相关管理环节的不完善引发的污染事故日趋增多,其中原油的土壤污染问题尤为严重。为研究原油在土壤中的入渗过程,通过室内土柱模拟实验,测定了原油在土壤中入渗的湿润距离、湿润推进速率与时间的关系以及被原油污染的土壤中残留物的含量。结果表明:对于同一质地土壤,随着容重的增加,原油在土壤中入渗的湿润距离、湿润推进速率和残留物的含量均降低;容重相同而质地不同的土壤,随着粉粒含量的增加,原油在土壤中入渗的湿润距离、湿润推进速率和残留物的含量均表现为降低趋势;原油在土壤中入渗的湿润距离随时间的变化可以用对数函数拟合,湿润推进速率与时间的关系可以用幂函数拟合,均达到显著水平。研究原油在土壤中的入渗对于了解原油在土壤中的迁移有着重要的意义。

菌剂强化处理炼油废水及苯酚冲击下功能菌响应机制研究

近年来，我国炼油行业发展迅速，炼油能力全世界第二，炼油行业已成为污染大户。本研究针对炼油废水生物处理中存在的稳定达标难、抗冲击负荷能力差、建设投资与运行成本高等问题，就菌剂强化处理炼油废水中试与工程应用展开了研究，以期为菌剂的工程应用与推广提供理论参考与技术支持；并以炼油废水中的主要特征污染物苯酚为研究对象，考察了不同浓度苯酚冲击下功能菌的响应机制，并以此为指导研制功能菌激活促进剂，考察其对功能菌生物学指标的调控效果，以期为废水生物处理有毒污染物冲击调控提供理论依据与技术支持。 中试研究表明，菌剂强化处理炼油废水，出水COD、NH4+-N 平均值为86.7、7.6 mg/L，其平均去除率较常规生物处理系统分别提高了35.47%、59.28%，其耐受COD、NH4+-N 容积负荷分别高达2.42、0.139kg/(m3·d)，具有良好的耐冲击能力。工程应用研究表明，菌剂强化处理炼油废水，出水COD、NH4+-N 平均值分别为85.05、8.4mg/L，其去除率较常规生物处理系统提高了25.1%、28.7%，出水水质各项指标均达到了国家《污水综合排放标准GB 8978-1996》一级排放标准。技术经济分析表明，菌剂强化处理炼油废水在建设成本、运行成本上分别降低38%、49%，具有良好的技术经济优势。 苯酚冲击下功能菌响应机制研究表明：不同浓度苯酚冲击下，生物学指标生物量、脱氢酶酶活、1,2-双加氧酶酶活对冲击都有不同程度的响应，其响应敏感程度为脱氢酶酶活＞生物量＞1,2-双加氧酶酶活。1,2-双加氧酶酶活与COD 降解率相关性良好，可表征苯酚降解过程，确认为调控重点。以此为指导研制出苯酚降解功能菌抗冲击激活促进剂，可有效调控功能菌对有毒污染物苯酚的降解效果，1000mg/L 苯酚冲击下，经调控，其COD 去除率较对照提高20%，降解时间缩短16%以上。其对生物学指标的调控效果为1,2-双加氧酶酶活＞生物量＞脱氢酶酶活，验证了功能菌在苯酚冲击下的响应机制。研究表明菌剂强化处理炼油废水切实可行，具有良好的技术经济优势。有毒污染物冲击下废水生物处理系统响应机制研究为抗冲击调控提供了新的研究思路。 Currently, China’s oil refining industry is developing rapidly and has become the second largest all over the world. The oil refining industry is one of the major pollution industries in our country. The pilot scale study and engineering application research were conducted aiming at the problems in refining wastewater such as poor treatment stability and water quality, poor anti-shock capacity and expensive running cost, etc., so as to provide theoretical references and technological supports for the engineering application and popularization of microbial preparation in wastewater treatment. Also, the response mechanism of functional microbe under shock of different phenol concentrations, which is the main pollutants in refinery wastewater, was studied. Based on this result, functional microbe activation accelerator was developed, and the regulation effect of functional microbe biological index under phenol shocking were studied, in order to provide theoretical basis and technological support for regulation of toxic shocking of wastewater biological treatment. The result of pilot scale research indicated: for treatment of refinery wastewater in bioaugmention treatment system of microbial preparation, the COD and NH4+-N average value of effluent was 86.7 and 7.6 mg/L, Comparing with normal biological treatment system, the average removal rates of COD, NH4+-N increased 35.47%,59.28% separately by bioaugmention treatment system, which showed better anti-shocking capacity, the volumetric load r of COD and NH4+-N reached 2.42 kg/(m3·d) and 0.139 kg/(m3·d), respectively. The research on engineering application of refinery wastewater bioaugmentation treatment by microbial preparation indicated:the average concentrations of effluent COD and NH4+-N in the bioaugmentation treatment system were 85.05 and 8.4mg/L, which increased by 25.1% and 28.7% comparing with normal biological treatment system of refinery wastewater, And the effluent quality meets the first grade of discharging standard of National Integrated Wastewater Discharge Standard GB 8978-1996. The economic analysis of technology indicated: the demonstration project of bioaugmentation treatment of refinery wastewater by microbial preparation decreased by 38% in construction cost and 49% in running cost. This technology has economic benefits. The response mechanism of functional microbe under phenol shock indicated: biological index such as the biomass concentration, dehydrogenase and 1,2-dioxygenase had different responses under phenol shocking of different concentrations. The response sensitivity of different biological index under phenol shocking of different concentrations is: dehydogenase activity ＞ biomass ＞1,2-dioxygenase activity, and high correlation of 1,2-dioxygenase and COD degradation percentage is achieved, thus 1,2-dioxygenase could be used to reflect the degradation situation of pollutants. So, 1,2-dioxygenase is the keypoint of regulation. The anti-shock activation accelerator of phenol degradation functional microbe was primarily developed. The results indicated: the activation accelerator could regulate the degradation effect of toxic substance-phenol by functional microbe effectively. For the functional microbe treatment system under phenol shocking of 1000mg/L, the COD degradation rate increased by 20% and the degradation time reduced by more than 16% under regulation of activation accelerator. The regulation effects of biological index are: 1,2-dioxygenase ＞ biomass ＞ dehydrogenase. In this way, the response mechanism of functional microbe under toxic shocking is verified. The result indicated: the augmented microbial preparation treatment of refinery wastewater is applicable. It has many technical and economical advantages. The research results of responses mechanism of wastewater treatment system on toxic pollutants would offer a new idea for regulation of anti-shock.

a requirement traceability refinement method based on relevance feedback

Knowledge Systems Institute Graduate School

Effects of rare earth on the structure and properties of Mg–6Zn–5Al–4Gd–1RE (RE = Ce or Y) alloys

The microstructures and mechanical properties of Mg-6Zn-5Al-4Gd-1RE (RE = Ce or Y) alloys were investigated. The addition of Ce or Y obviously refines the grain size for the Mg-6Zn-5Al-4Gd-based alloy, while the Y element has a better refining effect. The Ce and Y show different grain-refining mechanisms: Ce addition mostly promotes the growth of secondary dendrite, while Y addition mainly increases the heterogeneous nucleation sites.

The effect of chromium on sulfur resistance of Pd/HY-Al2O3 catalysts for aromatic hydrogenation

Sulfur is a major poison to noble metal catalysts for deep aromatic hydrogenation in the petroleum refining industry. In order to study the sulfur resistance of Pd-based catalysts, a series of Pd, Cr, and PdCr catalysts supported on HY-Al2O3 were studied by NH3-TPD, pyridine-adsorption IR, TPR, IR spectra of adsorbed CO, and toluene hydrogenation in the presence of 3000 ppm sulfur as thiophene under the following conditions: 533-573 K, 4.2 MPa, and WHSV 4.0 h(-1). Cr has no influence on the acidity of the catalysts. TPR patterns and in situ IR spectra of adsorbed CO revealed a strong interaction between Cr and Pd, and the frequency shift of linear bonded CO on Pd indicates that the electron density of Pd decreases with the increase of the Cr/Pd atomic ratio. The catalytic performance of Pd, Cr, and PdCr catalysts shows that the sulfur resistance of Pd is strongly enhanced by Cr, and the activity reaches its maximum when the Cr/Pd atomic ratio equals 8. The active phase model "Pd particles decorated by Cr2O3" is postulated to explain the behavior of PdCr catalysts. (C) 2001 Academic Press.