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31.
从20种天然氨基酸197个GETAWAY指数经主成分分析得出一种新3D氨基酸描述子——VSGETAWAY[vector of principal component scores for GETAWAY (geometry, topology and atom-weights assembly)]. 将其应用于48个苦味活性二肽、31个血管舒缓激肽促进剂和20个促凝血酶原激酶抑制剂结构表征并以偏最小二乘(PLS)对3个体系建立定量构效关系(QSAR)模型, 得复相关系数(Rcum2)与交互检验复相关系数(Qcum2)分别为0.887和0.753; 0.995和0.708; 0.999和0.802. 研究结果表明, VSGETAWAY描述子操作简便、结构表达能力强, 有望成为多肽药物QSAR研究中一种有效的结构表征方法. 相似文献
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Organophosphorus pesticides parathion, chlorpyrifos, and malathion inhibit the enzyme acetylcholinesterase (AChE; EC 3.1.1.7)
via phosphorylation of its active site. AChE reactivators and anticholinergics are compounds used as antidotes in the case of
intoxication by these AChE inhibitors. In this work, chlorpyrifos, a representative member of this pesticide family, was used
to inhibit the AChE activity of rat brain. The effect of twenty-one structurally different AChE reactivators was tested in vitro and subsequently, the relationship between their chemical structure and biological activity was outlined. 相似文献
34.
Surface diffusion in reversed-phase liquid chromatography (RPLC) using silica gels bonded with C1 and C18 alkyl ligands of different densities was studied from the viewpoints of two extrathermodynamic relationships, i.e., enthalpy-entropy compensation (EEC) and linear free energy relationship (LFER). First, according to the four methods proposed by Krug et al., the values of surface diffusion coefficient (Ds) were analyzed to confirm that an actual EEC resulting from substantial physico-chemical effects takes place for surface diffusion. Then, it was also demonstrated that a LFER is observed between surface diffusion and the retention equilibrium. The establishment of EEC and LFER suggests a mechanistic similarity of molecular migration by surface diffusion, irrespective of the alkyl chain length and the densities of C1 and C18 ligands. Finally, a thermodynamic model for the LFER based on the real EEC was used to estimate Ds values under various RPLC conditions. The Ds values can be estimated with a mean square deviation of about 25–30%. The agreement between the Ds values estimated and those experimentally measured suggests that the total mass flux by surface diffusion consists of the two contributions due to C1 and C18 ligands and that the contribution of each ligand is proportional to the ligand density. 相似文献
35.
Pilar Jiménez Maria Victoria Roux JiŘi Kulhánek Otto Exner 《Structural chemistry》1996,7(5-6):375-381
The energy of combustion of 2,5-dimethoxybenzoic acid has been determined using a static bomb calorimeter. The vapor pressures of the compound have been measured over a 18 K temperature interval by the Knudsen effusion technique. Heat capacity measurements betweenT=270 K andT=338 K were carried out by DSC. From these experimental results the standard molar enthalpies of combustion, sublimation, and formation in the crystalline and gaseous state at the temperature 298.15 K have been derived. With this compound, the series of mono- and dimethoxy-benzoic acids have been completed. Theirf H
m
o
values were expressed by an additive relationship, taking into account the number of methoxy groups and the number of all 1,2 interactions: an accuracy of 3.3 kJ·mol–1 was achieved. In an alternative approach the substituent effect of the methoxy groups was evaluated within the framework of isodesmic reactions. The effect of disubstitution was referred to mono derivatives and the excess energy—the so-called buttressing effect—was evaluated (2–24 kJ· mol–1 for individual bis derivatives). These values were explained in terms of the conformation of the methoxy group around the Car-O bond. 相似文献
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针对我国医患关系日趋紧张,医患矛盾逐渐凸显这一问题,在对中国近五年医患事件进行分析的基础上,分别从信任程度、信息不对称程度、诊疗代价等多个视角出发,利用演化博弈理论和复制动态方程,构建了医患双方合作策略选择演化博弈模型,探究了影响医患关系演化的相关因素。研究表明:从长期来看,医患关系博弈系统存在两种演化路径:主动合作和被动合作;增大医患双方的信任程度,减小医患双方的信息不对称程度,降低医患双方合作成本,增大以政府为主导的仲裁机构对医患双方的奖励和惩罚都将会促使医患双方由被动合作转向主动合作。 相似文献
38.
This paper introduces a bi-virus model with time-varying susceptibility. The model describes the case that there coexist two viruses and the time-varying susceptibility due to repeated infections. For different parameters, we investigate the stability of various equilibriums. Under appropriate conditions the two viruses show competitive relationship, that is, one virus will eventually become a pandemic, and the other virus will eventually disappear. For this case, we further study the dynamical behavior of virus transmission. The model shows some new phenomena, that is, the outbreak of the virus will be delayed appropriately, giving people an illusion. Finally, we present a numerical example to illustrate the effectiveness of the theoretical results. 相似文献
39.
ABSTRACTA method for combining statistical-based QSAR predictions of two or more binary classification models is presented. It was assumed that all models were independent. This facilitated the combination of positive and negative predictions using a quantitative weight of evidence (qWoE) procedure based on Bayesian statistics and the additivity of the logarithms of the likelihood ratios. Previous studies combined more than one prediction but used arbitrary strengths for positive and negative predictions. In our approach, the combined models were validated by determining the sensitivity and specificity values, which are performance metrics that are a point of departure for obtaining values that measure the weight of evidence of positive and negative predictions. The developed method was experimentally applied in the prediction of Ames mutagenicity. The method achieved a similar accuracy to that of the experimental Ames test for this endpoint when the overall prediction was determined using a combination of the individual predictions of more than one model. Calculating the qWoE value would reduce the requirement for expert knowledge and decrease the subjectivity of the prediction. This method could be applied to other endpoints such as developmental toxicity and skin sensitisation with binary classification models. 相似文献
40.
Thermo-oxidative and thermo-mechanical stabilities of radiation-cured acrylates and epoxides were examined by TG, DMA and DSC.The polymeric trifunctional acrylates PETIA, TMPTA and THEIC displayed the highest temperatures of onset of degradation. The high crosslinking density of the films resulted in an almost temperature-independent complex E-modulus, as measured by DMA. With increasing degree of ethoxylation or propoxylation of the monomers, decreases in thermal stability and strength were found. For difunctional polymeric acrylates and epoxides, the glass transition temperature was measured.The average degree of curing of UV-cured epoxy films can be determined from the temperature of the maximum in the loss modulus (Emax.This revised version was published online in November 2005 with corrections to the Cover Date. 相似文献