Free energy calculations of the mutation of Ile96 -> Ala in barnase: contributions to the difference in stability

Free energy calculations were carried out to determine the relativeunfolding free energy of the Ile96 wild type and Ala96 mutantbarnases. The total calculated free energies suggest that substitutionof Ile96 with Ala destabilizes barnase by 3.9 kcal/mol, whichis in good agreement with the independently determined experimentalvalues of 4.0 and 3.3 kcal/mol and a previous simulation. However,a decomposition of the free energy finds the dominant contributionsto this free energy arising from the noncovalent Interactionsbetween the perturbed group and distant residues of barnasein the sequence and water molecules and only a very small contributionfrom covalent interactions. This is in contrast to the previoussimulation, using the dual topology methodology, which produceda decomposition with an {small tilde}60% free energy contributionfrom changes in covalent interactions. The use of the singletopology employed in the present calculations and the dual topologyemployed in the previous study are analyzed in order to understandthe contrast between the present results and the results ofthe previous study.     

CaO–ZrO2 Solid Solution: A Highly Stable Catalyst for the Synthesis of Dimethyl Carbonate from Propylene Carbonate and Methanol

CaO–ZrO₂ prepared by co-precipitation showed to be a well-performed catalyst for the transesterification of propylene carbonate (PC) and methanol. The characterization by X-ray powered diffraction (XRD) and Raman spectroscopy indicated that CaO was doped into the lattice of ZrO₂ to form CaO–ZrO₂ solid solution. Such a solid solution was a strong solid base, which was proved by CO₂ temperature program desorption (CO₂-TPD). As a result, the catalyst showed high stability towards the transesterification of propylene carbonate and methanol into dimethyl carbonate with high PC conversion, especially being subjected to the continuous production of dimethyl carbonate at reactive distillation reactor for 250 h without any obvious loss of activity at the PC conversion of 95%.     

金属间化合物的研究现状及其最新发展趋势

主要介绍了金属间化合物的概念、发展历程、研究现状及几种常用金属间化合物的发展状况，并提出了该类材料的最新发展趋势。     

中东及周边主要国家和地区乙烯工业发展对我国的影响

对中东及周边国家和地区的石化工业总体情况做了简要介绍，并对主要国这和地区的乙烯工业现状、发展趋势及特点进行了分析和预测，同时就其对我国的影响提出了建议和对策。     

Designing amino acid sequences to fold with good hydrophobic cores

We present two methods for designing amino acid sequences ofproteins that will fold to have good hydrophobic cores. Giventhe coordinates of the desired target protein or polymer structure,the methods generate sequences of hydrophobic (H) and polar(P) monomers that are intended to fold to these structures.One method designs hydrophobic inside, polar outside; the otherminimizes an energy function in a sequence evolution process.The sequences generated by these methods agree at the levelof 60–80% of the sequence positions in 20 proteins inthe Protein Data Bank. A major challenge in protein design isto create sequences that can fold uniquely, i.e. to a singleconformation rather than to many. While an earlier lattice-basedsequence evolution method was shown not to design unique folders,our method generates unique folders in lattice model tests.These methods may also be useful in designing other types offoldable polymer not based on amino acids     

THERMODYNAMIC PERFORMANCE PREDICTION FOR NON-CFC MIXTURES

The ideal thermodynamic performances of a variety of non-CFC refrigerants and their mixtures were calculated by using the Patel-Teja equation of state. The results indicated that the preferable non-CFC refrigerant mixtures could be HCFC-I24 +HFC-152a, HFC-152a + HFC-134, dimethyl ether + HCFC-22, and dimethyl ether + HCFC-124 for air-conditioning systems, and binary mixtures of HCFC-22 + HFC-125, and HCFC-22 + HFC-143a for low-temperature applications. Those potential non-CFC mixtures were suggested for further investigations.     

二甲醚燃烧用掺杂钡、镍六铝酸盐催化剂的研究

二甲醚是易液化，便于运输，清洁化的新能源。当作为燃料使用时，采用催化燃烧的方法能使得燃烧的起燃温度降低和提高燃烧转化率，克服了普通燃烧的缺点，实现了清洁燃烧。对二甲醚催化燃烧用的催化剂BaNiAl11O19-δ进行了制备与研究。采用溶胶-凝胶法制备六铝酸盐催化剂BaNiAl11O19-δ,考察其对新能源二甲醚催化燃烧反应的活性，并用TG—DTA对催化剂的性质进行考察。结果表明，加入经800℃焙烧4h后又在1200℃焙烧了2h的催化剂，比未加催化剂的燃烧体系T10降低了50℃。用溶胶一凝胶法制备的六铝酸盐催化剂BaNiAl11O19-δ对二甲醚催化燃烧反应具有较高的催化活性。     

Effects of Acetic Acid on the Crystallization Temperature of Sol–Gel-Derived MgO Nano-Powders and Thin Films

The influences of acetic acid addition to Mg-methoxide on the stability of the precursor and the crystallization behavior of sol–gel-derived MgO nano-powders and thin films were investigated using X-ray powder diffraction, transmission electron microscopy, Fourier-transformed infrared spectroscopy, and thermogravimetry. The addition of acetic acid enhanced the stability of the alkoxide against precipitation. Moreover, during postheat treatment of the gel powders treated with acetic acid, a significantly lowered crystallization temperature (250°C) was observed as compared to the untreated counterpart (350°C). The low-temperature crystallization of MgO, induced by the modification of Mg-methoxide with acetic acid, was related to the decomposition of organics at a lower temperature. These results could be explained in terms of the decrease of the O–R bond strength depending on the increase in the alkyl group size. MgO thin films having a high degree of crystallinity were successfully obtained from the Mg-methoxide treated with acetic acid at 300°C. The low-temperature crystallization of sol–gel-derived MgO thin films showed the feasibility for their application as a protective layer in alternative current plasma display panel cells.     

反式 -1,4-聚异戊二烯相对分子质量的调节

采用负载钛本体沉淀聚合法,以氢气作链转移剂,制备了不同相对分子质量的反式-1,4-聚异戊二烯(TPI),讨论了老化、氢气调节及塑炼对其相对分子质量的影响,以及不同相对分子质量TPI的结构与性能。结果表明,本体系合成TPI的数均相对分子质量为(5～15)×104,相对分子质量分布为2.00～3.00;门尼粘度为20～120时,随着TPI相对分子质量的降低,其结晶速度提高,结晶度无明显变化,拉伸强度明显降低,扯断伸长率、屈服强度和邵尔A型硬度无明显变化。     

广西古代陶器组成的研究

桂林甑皮岩遗址发现了距今９２４０－１０３７０年的陶片，证实了广西地区从新石器以来就成为我国古代陶器的发源地之一。本工作研究了广西出土的４４块陶片，测定了陶胎的化学和矿物组成。由此表面广西古陶的ＳｉＯ２含量随时代变迁而逐渐增加，而Ｆｅ２Ｏ３含量在明显下降，Ａｌ２Ｏ３的含量也有降低的趋势。