Free energy perturbation studies on binding of A-74704 and its diester analog to HIV-1 protease

Free energy simulations have been employed to rationalize thebinding differences between A-74704, a pseudo C₂- symmetricinhibitor of HIV-1 protease and its diester analog. The diesteranalog inhibitor, which misses two hydrogen bonds with the enzymeactive site, is surprisingly only 10-fold weaker. The calculatedfree energy difference of 1.7 ± 0.6 kcal/mol is in agreementwith the experimental result. Further, the simulations showthat such a small difference in binding free energies is dueto (1) weaker hydrogen bond interactions between the two (P₁and P₁) NH groups of A-74704 with Gly27/Gly27' carbonyls ofthe enzyme and (2) the higher desolvation free energy of A-74704compared with its ester analog. The results of these calculationsand their implications for design of HIV-1 protease inhibitorsare discussed.     

气相防锈技术在热力设备防腐蚀中的应用

归纳总结了近年来气相缓蚀剂的研究开发情况,介绍和探讨了气相防锈技术的特点及其在热力设备防腐蚀中的应用,包括气相缓蚀剂的气化装置设计、应用工艺、监测方法等,指出了气相防锈技术的发展趋势.     

产高温碱性蛋白酶菌株筛选及酶学性质研究

从高温堆肥土样中筛选到一株高产蛋白酶的菌株,经鉴定为Bacillus subtilis,命名为I15.对最适产酶发酵条件进行了优化,并研究了发酵产蛋白酶的酶学性质.结果表明,玉米淀粉和豆饼粉是该菌发酵产蛋白酶的最适经济碳氮源;该蛋白酶属高温碱性蛋白酶,具有很强的热稳定性和酸碱稳定性.另外,突出的性质是该蛋白酶对表面活性剂和温和型去垢剂具有超强的耐受性,将具有广阔的市场前景.     

碱性蛋白酶水解豌豆蛋白的条件优化

采用碱性蛋白酶对豌豆蛋白进行水解,通过单因素试验,分析了温度、pH、酶与底物浓度比、底物浓度、水解时间对水解度影响,并在单因素试验的基础上,利用响应面分析法,优化确定的豌豆蛋白酶水解最佳条件为:温度54.5℃,pH7.9,酶与底物浓度比1.5%,底物浓度2.9%,水解时间3.0 h,最佳酶水解条件下的水解度为13.42%.     

玉米醇溶蛋白水解酶菌株的筛选

从Aspergillus oryzae3042、Aspergillus oryzaeIF-39、Aspergillus oryzae3800、Aspergillus oryzaeJ-rapid4种霉菌中通过优化培养条件,筛选出产蛋白酶酶活力高的菌株,结果表明,Aspergillus oryzaeIF-39所产蛋白酶酶活力最高。培养条件为麦麸豆粕比1∶1,pH值7.5,水的质量分数50%,温度30℃,培养96 h,接菌量3环。菌种产酶酶活达到220.78 U/mL,玉米醇溶蛋白的水解度达到33.5%。     

高产蛋白酶活性的枯草芽孢杆菌筛选及鉴定

通过透明圈法从土壤中筛选出20株能分泌胞外蛋白酶的芽孢杆茵,并使用福林-酚试剂法测定了其中透明圈（H／C）值较大的6株和三种市购枯草芽孢杆茵发酵茵液的中性蛋白酶活性。选择中性蛋白酶活性最强的CDY-5菌株（23．44U／mL）及透明圈（H／C）值最大的CDY-1茵株（3．75）,进行16SrRNA基因测序后,通过MEGA软件构建系统发育树得出菌株CDY-1为巨大芽孢杆茵,CDY-5为枯草芽孢杆茵。     

Effects of ring substituents on the protective properties of self-assembled benzenethiols on copper

The self-assembled monolayers (SAMs) of a series of substituted benzenethiol (BT) molecules, X-C₆H₄-SH (where X = meta-NH₂, ortho-NH₂, para-NH₂, para-NHCOCH₃, para-F, para-CH₃ and para-CH(CH₃)₂), have been prepared by adsorption from a solution onto a fresh copper (Cu) surface pretreated by a nitric acid etch. The corrosion inhibition efficiency of the modified Cu surfaces in a sulfuric acid solution was investigated by electrochemical characterization. The protection afforded by the substituted functional groups on BT is strongly influenced by the type and the position of the substituent on the benzene ring. BT molecules without any substituent group on the ring are ineffective corrosion inhibitors, indicating that the chemical configuration is the key factor in determining the efficacy of the SAMs as barriers to electrochemically corrosive ions. It is further proposed that the steric hindrance offered by the substituted group in the SAMs plays a very important role in determining its barrier properties.     

Composite corrosion inhibitors for secondary alkaline zinc anodes

The corrosion inhibition property of PEG600 and In(OH)3 as composite corrosion inhibitors for secondary alkaline zinc electrodes was studied, and the inhibition efficiency was determined as 81.9%. The research focused on the mechanism by the methods of electrochemical impedance spectroscopy, polarization curves and IR spectroscopy. The results indicate that the corrosion inhibition effectiveness is attributed to the joint inhibition of anodic zinc dissolution and cathodic hydrogen evolution. And the anodic process is depressed to a greater extent than the cathodic process. The synergistic mechanism of the composite inhinbitors proves to be the enhancement of adsorption of PEG600 by In(OH)3. Potentiostatic experiment results and SEM images verify the inhibition of dendritic growth by the composite inhibitors.     

Anodic dissolution of nickel in acidic chloride solutions

The anodic dissolution of nickel was studied galvanostatically in hydrochloric acid solutions of various concentrations. The reaction orders of chloride ion and hydrogen ion concentrations were found to be 0.5 and 1.0, respectively. An anodic Tafel slope equal to 120 ± 10 mV · decade⁻¹ was obtained. The dissolution rate of nickel at constant acid concentration was increased with stirring of the solution and increasing temperature. The activation energy, ΔH, for the anodic dissolution process was found to be 12 kcal · mol⁻¹. The presence of oxygen in solutions assisted the passivation process. The effect of addition of aniline and some of its derivatives (o-, m-, and p-anisidine) as inhibitors on the dissolution kinetics of Ni in 1 M HCl was also investigated. These compounds inhibited the anodic dissolution of nickel without affecting the Tafel slope, indicating that the adsorption of such inhibitors could not interfere with the mechanism of metal dissolution.