Dual-responsive shape memory hydrogels with self-healing and dual-responsive swelling behaviors

Shape memory hydrogels (SMHs) can fix the hydrogels in a provisional shape and restore the initial shape under external stimulation. Herein, a dual-responsive shape memory hydrogel with dual-responsive swelling and self-healing properties is presented in this work. The SMHs were fabricated by one-step emulsion copolymerization of acrylic acid (AAc), acrylamide (AAm) and stearyl methacrylate (SMA). Sodium alginate (SA) was introduced as an interpenetrating polymer in the network. With ionic cross-linking between -COO⁻ and Fe³⁺ or saline-reinforced hydrophobic association, the hydrogels can be fixed in a provisional shape, which can be restored by immersing the hydrogels in vitamin C solution or pure water, respectively. When the as-prepared hydrogels were immersed in FeCl₃ solutions, additional ionic cross-linking between Fe³⁺ and -COO⁻ could be formed, thus constructing the dual physically cross-linked (DPC) network, which endows the hydrogels with excellent fracture stress (2.6 MPa) and toughness (5.47 MJ/m³). Besides, the reversible physical cross-linkings endowed the hydrogel with outstanding self-healing capability. Furthermore, the pH and saline responsive swelling properties of the SMHs are additional fantastic properties. Therefore, we believe that this simple strategy provides a great opportunity for the preparation of SMHs with multiple intellectual performances.     

Antibacterial activity and mechanism of piperazine polymer

Piperazine polymers poly(ethylenediaminetetraacetic dianhydride-co-piperazine) (PE) and MGF-Ct24E-modified poly(ethylenediaminetetraacetic dianhydride-co-piperazine) (PEM) showed good antibacterial activity. Considering their different applications, the effects of time, pH, and inoculation concentration of these antibacterials against Escherichia coli (E. coli) in unique environments were evaluated in this study. The results indicated that the MIC and MBC values of the polymers increased after the introduction of MGF-Ct24E into PE, but the two types of polymers still exhibited good antibacterial activity in a short time period under acidic conditions. In addition, we investigated the effect of the piperazine polymers on bacterial cell structure. It was clear that PE and PEM could destroy the bacterial cell wall, cell membrane and DNA, and their specific mechanism may be different. For PE, its carboxyl group could react with peptidoglycans on the E.coli cell wall to form holes on the bacterial surface, allowing PE to penetrate into the bacterial cell to damage DNA. For PEM, the alkaline MGF-Ct24E could adsorb E.coli and make it shrink, meanwhile, the PE component created small holes on the bacterial walls and membranes, and inserted into the bacteria to result in bactericidal effect. These findings reveal the potential usefulness of PE and PEM in biomedical applications.     

Infra-chromatic bound for exact maximum clique search

Many efficient exact branch and bound maximum clique solvers use approximate coloring to compute an upper bound on the clique number for every subproblem. This technique reasonably promises tight bounds on average, but never tighter than the chromatic number of the graph.Li and Quan, 2010, AAAI Conference, p. 128–133 describe a way to compute even tighter bounds by reducing each colored subproblem to maximum satisfiability problem (MaxSAT). Moreover they show empirically that the new bounds obtained may be lower than the chromatic number.Based on this idea this paper shows an efficient way to compute related “infra-chromatic” upper bounds without an explicit MaxSAT encoding. The reported results show some of the best times for a stand-alone computer over a number of instances from standard benchmarks.     

A detection problem: Sensitivity and uncertainty analysis of a land surface temperature approach to detecting dynamics of water use by groundwater-dependent vegetation

Sustainable management of groundwater-dependent vegetation (GDV) requires the accurate identification of GDVs, characterisation of their water use dynamics and an understanding of associated errors. This paper presents sensitivity and uncertainty analyses of one GDV mapping method which uses temperature differences between time-series of modelled and observed land surface temperature (LST) to detect groundwater use by vegetation in a subtropical woodland. Uncertainty in modelled LST was quantified using the Jacobian method with error variances obtained from literature. Groundwater use was inferred where modelled and observed LST were significantly different using a Student's t-test. Modelled LST was most sensitive to low-range wind speeds (<1.5 m s⁻¹), low-range vegetation height (<=0.5 m), and low-range leaf area index (<=0.5 m² m⁻²), limiting the detectability of groundwater use by vegetation under such conditions. The model-data approach was well-suited to detection of GDV because model-data errors were lowest for climatic conditions conducive to groundwater use.     

Multi-objective model auto-calibration and reduced parameterization: Exploiting gradient-based optimization tool for a hydrologic model

Multi-objective model optimization methods have been extensively studied based on evolutionary algorithms, but less on gradient-based algorithms. This study demonstrates a framework for multi-objective model calibration/optimization using gradient-based optimization tools. Model-independent software Parameter ESTimation (PEST) was used to auto-calibrate ISWAT, a modified version of the distributed hydrologic model Soil and Water Assessment Tool (SWAT2005), in the Shenandoah River watershed. The time-series processor TSPROC was used to combine multiple objectives into the auto-calibration process. Two sets of roughness coefficients for main channels, one assigned and calibrated according on soil types and one determined via empirical equations, were examined for stream discharge simulation. Five different weighting alternatives were investigated for their effects on ISWAT calibrations. Results showed that using Manning's roughness coefficients obtained from empirical equations improves simulation results and calibration efficiency. Applying a two-step weighting alternative to different observation groups would provide the best calibration results.     

In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase

Plasmodium falciparum causes the most fatal form of malaria and accounts for over 1 million deaths annually, yet currently used drug therapies are compromised by resistance. The malaria parasite cannot salvage pyrimidines and relies on de novo biosynthesis for survival. The enzyme dihydrooratate dehydrogenase (DHODH), a mitochondrial flavoenzyme, catalyzes the rate-limiting step of this pathway and is therefore an attractive anti-malarial chemotherapeutic target. In an effort to design new and potential anti-malarials, structure-based pharmacophore mapping, molecular docking, binding energy calculations and binding affinity predictions were employed in a virtual screening strategy to design new and potent P. falciparum dihydrooratate dehydrogenase (PfDHODH) inhibitors. A structure-based pharmacophore model was generated which consist of important interactions as observed in co-crystal of PfDHODH enzyme. The developed model was used to retrieve molecules from ChemBridge database, a freely available commercial database. A total of 87 molecules mapped on the modeled pharmacophore from the database. The retrieved hits were further screened by docking simulation, binding energy calculations and biding affinity predictions using genetic optimization for ligand docking (GOLD) and MOE. Based on these results, finally 26 chemo-types molecules were predicted as new, potential and structurally diverse PfDHODH inhibitors.     

肺癌组织中SOX4突变蛋白三级结构的建模及分析

SOX家族与很多人类肿瘤的发生有关.对人类肺癌组织中的SOX4进行测序,发现该基因HMG-box区有突变发生并导致SOX4蛋白的107密码子发生突变.以三级结构已知的SOX2为模板,采用同源建模方法对突变和正常SOX4蛋白FMG-box进行建模.结果显示突变和正常SOX4蛋白的三级结构很相似,且突变导致107密码子位置的侧链结构不稳定.提示该位置的不稳定可能会影响突变SOX4蛋白侧链的弹性,并有可能影响相应蛋白的功能.表面静电分析显示SOX4蛋白C端有一个可能与其它小分子或蛋白质的相互作用位点的N/C腔.这些结果显示SOX4蛋白的上述空间结构可能与其活性与功能的调控有关,而SOX4突变可能与肺癌的发生和转移有关.     

Fast intrusion detection based on a non-negative matrix factorization model

In this paper, we present an efficient fast anomaly intrusion detection model incorporating a large amount of data from various data sources. A novel method based on non-negative matrix factorization (NMF) is presented to profile program and user behaviors of a computer system. A large amount of high-dimensional data is collected in our experiments and divided into smaller data blocks by a specific scheme. The system call data is divided into blocks by processes, while command data is divided into consecutive blocks with a fixed length. The frequencies of individual elements in each block of data are computed and placed column by column as data vectors to construct a matrix representation. NMF is employed to reduce the high-dimensional data vectors and anomaly detection can be realized as a very simple classifier in low dimensions. Experimental results show that the model presented in this paper is promising in terms of detection accuracy, computation efficiency and implementation for fast intrusion detection.