基于虚拟变形法的车-桥耦合系统移动质量识别

利用双自由度质量-弹簧阻尼模型模拟移动车辆, 并基于虚拟变形(VDM)方法的结构快速重分 析思想, 提出一种车-桥耦合系统的移动质量快速识别的有效方法. 该方法以双自由度车体模 型的质量为变量, 通过最小化桥体结构实测响应和计算响应的平方距离来识别移动质量 (载荷), 避免了识别载荷时常遇到的病态问题, 对噪声鲁棒性强, 且需要传感器信息少. 每步优化 中, 利用在VDM方法基础上提出的移动动态影响矩阵概念, 无需时时重构车-桥耦合系统的时 变系统参数矩阵, 显著提高了计算效率. 利用数值框架梁模型, 通过比较不同车辆简化模型 对移动体质量及等效移动载荷的识别效果, 验证了该方法的可行性和有效性, 即使在5% 的噪声影响下, 利用一个传感器可以准确地识别多个移动体的质量.     

Chiral phosphoric acid-catalyzed addition of thiols to N-acyl imines: access to chiral N,S-acetals

The first catalytic asymmetric method to prepare enantioenriched N,S-acetals using chiral BINOL phosphoric acids is reported. The reaction combines N-acyl imines with thiols to generate products in excellent yield and enantioselectivity. The addition reaction could also be achieved with an exceptional substrate to catalyst (S/C) molar ratio. Electron-rich and electron-deficient aromatic N-acyl imines, as well as a broad range of aliphatic and aromatic thiols, showed excellent reactivity.     

Cationic ethylzinc compound: a benzene complex with catalytic activity in hydroamination and hydrosilylation reactions

The tight ion pair [EtZn(η(3)-C(6)H(6))][CHB(11)Cl(11)]·C(6)H(6) (1·C(6)H(6)) was obtained through β-hydrogen abstraction and concomitant ethene elimination from Et(2)Zn with the trityl salt [Ph(3)C][CHB(11)Cl(11)]. This ionlike species shows catalytic activity in hydrosilylation and intramolecular hydroamination reactions. The amine adduct {CH(2)CHCH(2)C(Ph(2))CH(2)NH(2)}(3)ZnCB(11)Cl(11) (3), which features a rare transition metal-carborane σ bond, was isolated from a hydroamination experiment.     

SPINE X: improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles

Accurate prediction of protein secondary structure is essential for accurate sequence alignment, three-dimensional structure modeling, and function prediction. The accuracy of ab initio secondary structure prediction from sequence, however, has only increased from around 77 to 80% over the past decade. Here, we developed a multistep neural-network algorithm by coupling secondary structure prediction with prediction of solvent accessibility and backbone torsion angles in an iterative manner. Our method called SPINE X was applied to a dataset of 2640 proteins (25% sequence identity cutoff) previously built for the first version of SPINE and achieved a 82.0% accuracy based on 10-fold cross validation (Q(3)). Surpassing 81% accuracy by SPINE X is further confirmed by employing an independently built test dataset of 1833 protein chains, a recently built dataset of 1975 proteins and 117 CASP 9 targets (critical assessment of structure prediction techniques) with an accuracy of 81.3%, 82.3% and 81.8%, respectively. The prediction accuracy is further improved to 83.8% for the dataset of 2640 proteins if the DSSP assignment used above is replaced by a more consistent consensus secondary structure assignment method. Comparison to the popular PSIPRED and CASP-winning structure-prediction techniques is made. SPINE X predicts number of helices and sheets correctly for 21.0% of 1833 proteins, compared to 17.6% by PSIPRED. It further shows that SPINE X consistently makes more accurate prediction in helical residues (6%) without over prediction while PSIPRED makes more accurate prediction in coil residues (3-5%) and over predicts them by 7%. SPINE X Server and its training/test datasets are available at http://sparks.informatics.iupui.edu/     

A pillared metal-organic framework incorporated with 1,2,3-triazole moieties exhibiting remarkable enhancement of CO(2) uptake

The replacement of the pillar ligand, 4,4'-bipyridine, in the prototypal pillared MOF, MOF-508, with the custom-designed ligand, 4,4'-(2H-1,2,3-triazole-2,4-diyl)dipyridine, affords a porous metal-triazolate framework, MTAF-3, which demonstrates remarkable enhancement of CO(2) uptake capacity by a factor of ～3 compared to the parent MOF-508.     

Enantioselective H-Bond-Directing Approach for Trienamine-mediated Reactions in Asymmetric Synthesis

Right direction: The presented enantioselective strategy for the preparation of diversely functionalized tetrahydroxanthones is based on a trienamine-mediated cycloaddition between 2,4-dieneals and activated chromones. It is possibile to control the stereochemical outcome of such reactions by employing an H-bond-directing aminocatalyst.     

Synthesis of Functionalized Materials Using Aryloxo-Organometallic Compounds toward Spinel-like MM'(2)O(4) (M = Ba(2+), Sr(2+); M' = In(3+), Al(3+)) Double Oxides

The predesigned single-source precursors [Ba{(μ-ddbfo)(2)InMe(2)}(2)] (1), [Me(2)In(μ-ddbfo)](2) (2), [Sr{(μ-ddbfo)(2)AlMe(2)}(2)] (4), and [Me(2)Al(μ-ddbfo)](2) (5) (ddbfoH = 2,3-dihydro-2,2-dimethylbenzofuran-7-ol) for spinel-like double oxides and group 13 oxide materials were prepared via the direct reaction of the homoleptic aryloxide [M(ddbfoH)(4)](ddbfo)(2)·ddbfoH (M = Ba(2+), Sr(2+) (3)) and InMe(3) or AlMe(3) in toluene. In all of the reactions, there was an organometallic-driven abstraction of the OH protons from the 7-benzofuranols in the Ba(2+) and Sr(2+) cation sphere. All compounds were characterized by elemental analysis, (1)H NMR, and FT-IR spectroscopy. In addition, the molecular structures of 1, 2, and 3 were determined by single-crystal X-ray diffraction. The oxide products derived from the compounds mentioned above were studied using elemental analysis, Raman spectroscopy, X-ray powder diffraction, and scanning and transmission electron microscopy equipped with an energy-dispersive spectrometer. Moreover, their specific surface area and mesopore size distribution were evaluated using nitrogen porosimetry. Preliminary investigations of the Eu-doped SrAl(2)O(4) and In(2)O(3) phosphors revealed that the oxides obtained could be considered as matrices for lanthanide ions.