Folding-promoted TBACl-mediated chemo- and regioselective demethylations of methoxybenzene-based macrocyclic pentamers

Tetrabutylammonium chloride (TBACl) salt alone has not been shown previously to be capable of removing methoxy groups. It is demonstrated here that the use of TBACl achieves efficient folding-promoted chemo- and regioselective demethylations, eliminating up to two out of five methyl groups situated in similar macrocyclic chemical microenvironments.     

A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate

We present a new computational strategy for the design and evaluation of novel enzymatic pathways for the biosynthesis of fuels and chemicals. The approach combines the use of the Biochemical Network Integrated Computational Explorer (BNICE) framework and a structure-based screening method for rapid generation and evaluation of novel enzymatic reactions and pathways. The strategy is applied to a case study of 1-butanol production from pyruvate, which yielded nine novel biosynthetic pathways. Using screening criteria based on pathway length, thermodynamic feasibility, and metabolic flux analysis, all nine novel pathways were deemed to be attractive candidates. To further assess their feasibility of implementation, we introduced a new screening criterion based on structural complementarity using molecular docking methods. We show that this approach correctly reproduces the native binding poses for a wide range of enzymes in key classes related to 1-butanol production and provides qualitative agreement with experimental measures of catalytic activity for different substrates. In addition, we show that the structure-based methods can be used to select specific proteins that may be promising candidates to catalyze novel reactions.     

Label-free detection of nucleic acids by turn-on and turn-off G-quadruplex-mediated fluorescence

In this study we have used two fluorescent probes, tetrakis(diisopropylguanidino)-zinc-phthalocyanine (Zn-DIGP) and N-methylmesoporphyrin IX (NMM), to monitor the reassembly of “split” G-quadruplex probes on hybridization with an arbitrary “target” DNA. According to this approach, each split probe is designed to contain half of a G-quadruplex-forming sequence fused to a variable sequence that is complementary to the target DNA. Upon mixing the individual components, both base-pairing interactions and G-quadruplex fragment reassembly result in a duplex–quadruplex three-way junction that can bind to fluorescent dyes in a G-quadruplex-specific way. The overall fluorescence intensities of the resulting complexes were dependent on the formation of proper base-pairing interactions in the duplex regions, and on the exact identity of the fluorescent probe. Compared with samples lacking any “target” DNA, the fluorescence intensities of Zn-DIGP-containing samples were lower, and the fluorescence intensities of NMM-containing samples were higher on addition of the target DNA. The resulting biosensors based on Zn-DIGP are therefore termed “turn-off” whereas the biosensors containing NMM are defined as “turn-on”. Both of these biosensors can detect target DNAs with a limit of detection in the nanomolar range, and can discriminate mismatched from perfectly matched target DNAs. In contrast with previous biosensors based on the peroxidase activity of heme-bound split G-quadruplex probes, the use of fluorescent dyes eliminates the need for unstable sensing components (H₂O₂, hemin, and ABTS). Our approach is direct, easy to conduct, and fully compatible with the detection of specific DNA sequences in biological fluids. Having two different types of probe was highly valuable in the context of applied studies, because Zn-DIGP was found to be compatible with samples containing both serum and urine whereas NMM was compatible with urine, but not with serum-containing samples.     

Traveling waves for nonlinear cellular neural networks with distributed delays

In this paper, we will establish the existence and nonexistence of traveling waves for nonlinear cellular neural networks with finite or infinite distributed delays. The dynamics of each given cell depends on itself and its nearest m left or l right neighborhood cells where delays exist in self-feedback and left or right neighborhood interactions. Our approach is to use Schauder?s fixed point theorem coupled with upper and lower solutions of the integral equation in a suitable Banach space. Further, we obtain the exponential asymptotic behavior in the negative infinity and the existence of traveling waves for the minimal wave speed by the limiting argument. Our results improve and cover some previous works.     

On meromorphic solutions of nonlinear partial differential equations of first order

We prove a uniqueness theorem in terms of value distribution for meromorphic solutions of a class of nonlinear partial differential equations of first order, which shows that such solutions f are uniquely determined by the zeros and poles of f−cj (counting multiplicities) for two distinct complex numbers c₁ and c₂.     

A new method of moving asymptotes for large-scale linearly equality-constrained minimization

A new method of moving asymptotes for large-scale minimization subject to linear equality constraints is discussed.In this method,linear equality constraints are deleted with null space technique and the descending direction is obtained by solving a convex separable subproblem of moving asymptotes in each iteration. New rules for controlling the asymptotes parameters are designed and the global convergence of the method under some reasonable conditions is established and proved.The numerical results show that the new method may be capable of processing some large scale problems.     

Empilrical likelihood for non-parametric regression models with missing responses: Multiple design case

Empirical likelihood(EL) ratio statistic on θ = g(x) is constructed based on the inverse probability weighted imputation approach in a nonparametric regression model Y = g(x) + ε(x ∈ [0,1]p) with fixed designs and missing responses,which asymptotically has χ12 distribution.This result is used to obtain a EL based confidence interval on θ.     

Strong convergence theorems for strongly continuous semigroups of pseudocontractions

In this work, strongly continuous semigroups of pseudocontractions are studied based on an implicit iterative algorithm. Strong convergence theorems of fixed points are obtained in an arbitrary Banach space.     

能源节约型技术进步下碳关税对中国经济与环境的影响——基于动态递归可计算一般均衡模型

将动态递归的可计算一般均衡方法应用于碳关税征收影响的研究,建立了测算美国征收碳关税对中国经济与环境影响的动态递归可计算一般均衡模型,并在模型中引入技术进步参数以刻画能源节约型技术进步.模型以2007年作为基年,包含37个生产部门和7个国内国外账户.应用该模型模拟了2020年起美国征收碳关税,在税率从20美元每吨碳排放到80美元每吨碳排放的13种情景下,到2030年期间对我国碳排放和经济发展的不同影响,进而测算在不同的能源节约型技术进步条件下,碳关税对我国经济与环境影响的变动.