Structural, solid-state NMR and theoretical studies of the inverse-coordination of lithium chloride using group 13 phosphide hosts

The reaction of MeAlCl2 with 'PhPLi2' in THF gives [{MeAl(PPh)3Li(4).3 THF}4(mu4-Cl)]-Li+ (1). The GaIII and InIII analogues, [{MeE(PPh)3Li(4).3 THF}4(mu4-Cl)]-Li+(THF)3 (E=Ga (2), In (3)), are obtained by the in situ reactions of MeECl2 with PhPLi2 in THF. For all of the complexes, the cage anions have an unusual cubic arrangement that is similar to a zeolite, and contain large voids (ca. 17 A). The location of the Li+ counterions in 1-3 and their coordination environment appears to subtly reflect variations in packing and lattice energy. Whereas in 1 highly mobile, loosely coordinated Li+ counterions are present, 2 and 3 contain less mobile THF-solvated counterions within the cavities. X-ray crystallographic and solid-state NMR studies are reported on 1-3, together with model DFT calculations on the selectivity of halide coordination.     

l-Arginine Improves Solubility and ANTI SARS-CoV-2 Mpro Activity of Rutin but Not the Antiviral Activity in Cells

The COVID-19 pandemic outbreak prompts an urgent need for efficient therapeutics, and repurposing of known drugs has been extensively used in an attempt to get to anti-SARS-CoV-2 agents in the shortest possible time. The glycoside rutin shows manifold pharmacological activities and, despite its use being limited by its poor solubility in water, it is the active principle of many pharmaceutical preparations. We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine. Tests of the rutin/l-arginine mixture in a cellular model of SARS-CoV-2 infection highlighted that the mixture still suffers from unfavorable pharmacokinetic properties, but nonetheless, the results of this study suggest that rutin might be a good starting point for hit optimization.     

“单纯形最佳主元法”的结论欠妥

文献［１］中介绍了求解线性规划问题的“单纯形最佳主元法”,得到了几个重要结论。文章给出反例说明［１］中这几个重要结论不能成立。     

传输电缆对换能器阻抗特性的影响

本文通过传输线方法讨论了电缆对换能器的影响,随频率增加,电缆对换能器的影响交蛎,主要表现为,最大电导增大,串联谐振率下降,这些都是由于电缆传输系数随频率变化引起的,并且与换能器的阻抗特性有关。     

斜拉桥索力张拉过程的最优控制

以影响结构为基础,通过拉索张拉过程的结构分析,建立了张拉过程的最优控制数学模型,并采用综合参数法进行求解。该方法不但适合斜拉桥索力张拉过程,而且能够应用于悬索桥、拱桥的施工控制中,对同类问题有重要的参考价值。     

电感耦合等离子体原子发射光谱(ICP-AES)法测定锡铅焊料中11种微量元素

根据目前市场上常见锡铅焊料中主元素的特性(锡含量范围0.X%~95%,铅含量范围X%~99%),合理选择了有效的样品前处理方法。参考铸造锡铅焊料牌号及化学成分和仪器工作条件,确定了待测元素的测定范围。应用电感耦合等离子体原子发射光谱法同时测定锡铅焊料中锑、铋、铁、砷、铜、银、锌、铝、镉、磷、金11种元素的含量,方法操作简单。选择了合适的分析谱线,进行了基体元素对待测元素以及各待测元素之间的干扰研究,基体效应小,各待测元素之间基本无干扰,11次独立的测定数据相对标准偏差为1.0%~11.3%,方法的加标回收率为90.2%~105%。完全能满足现实生产中对锡铅焊料杂质元素的测定要求。     

宁波市与部分城市竞争力比较研究

通过城市竞争力的比较与分析,可以找出促进城市快速发展的突破口以及进一步提升城市竞争力的对策和策略．从已有的多家评价指标体系出发,选取反映静态维度的7个方面32个指标以及动态维度的4个方面共38个原始指标或生成统计指标,组成城市竞争力评价指标体系．采用主成分分析方法,对从地理位置和区域发展角度均具有代表性的大连、青岛、厦门3城市与宁波进行了单项和总量排序,并进行竞争力的比较分析,最后,就宁波市城市竞争力的提升提出了对策建议．     

Main‐chain syndioregic nonlinear optical polymers. II. Extended pi conjugation and improved thermal properties

Recent results concerning the synthesis of new main‐chain syndioregic nonlinear optical polymers are presented. In particular, the synthesis of polymers with extended pi conjugation in the chromophore and chromophores with improved thermal stability are presented. The nonlinear optical coefficient of several of the polymers and the optical loss at 1.3 and 1.55 μm were measured and are discussed. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 2824–2839, 2000     

MSINDO parameterization for third‐row main group elements

A new parameterization of the SINDO model is introduced in the recently developed MSINDO version for third‐row main group elements Ga, Ge, As, Se, and Br. It is shown that the accuracy achieved for structure and stability as well as ionization potential and dipole moment of compounds containing these elements is good enough to make the extension a suitable tool for the study of larger systems. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 974–987, 2000     

Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations

A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique renders multidimensional adaptive umbrella sampling possible and thereby enables uniform sampling of the conformational space spanned by several degrees of freedom. The efficiency is achieved by using the weighted histogram analysis method to combine the results from different simulations, by a suitable extrapolation scheme to define the umbrella potential for regions that have not been sampled, and by a criterion to identify simulations during which the system was not in equilibrium. The technique is applied to two test systems, the alanine dipeptide and the threonine dipeptide, to sample the configurational space spanned by one or two dihedral angles. The umbrella potentials applied at the end of each adaptive umbrella sampling run are equal to the negative of the corresponding potentials of mean force. The trajectories obtained in the simulations can be used to calculate dynamical variables that are of interest. An example is the distribution of the distance between the HN and the Hβ proton that can be important for the interpretation of NMR experiments. Factors influencing the accuracy of the calculated quantities are discussed. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1450–1462, 1997