FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm

The accurate prediction of protein–ligand binding is of great importance for rational drug design. We present herein a novel docking algorithm called as FIPSDock, which implements a variant of the Fully Informed Particle Swarm (FIPS) optimization method and adopts the newly developed energy function of AutoDock 4.20 suite for solving flexible protein–ligand docking problems. The search ability and docking accuracy of FIPSDock were first evaluated by multiple cognate docking experiments. In a benchmarking test for 77 protein/ligand complex structures derived from GOLD benchmark set, FIPSDock has obtained a successful predicting rate of 93.5% and outperformed a few docking programs including particle swarm optimization (PSO)@AutoDock, SODOCK, AutoDock, DOCK, Glide, GOLD, FlexX, Surflex, and MolDock. More importantly, FIPSDock was evaluated against PSO@AutoDock, SODOCK, and AutoDock 4.20 suite by cross‐docking experiments of 74 protein–ligand complexes among eight protein targets (CDK2, ESR1, F2, MAPK14, MMP8, MMP13, PDE4B, and PDE5A) derived from Sutherland‐crossdock‐set. Remarkably, FIPSDock is superior to PSO@AutoDock, SODOCK, and AutoDock in seven out of eight cross‐docking experiments. The results reveal that FIPS algorithm might be more suitable than the conventional genetic algorithm‐based algorithms in dealing with highly flexible docking problems. © 2012 Wiley Periodicals, Inc.     

T-shaped non-symmetrical twin liquid crystalline compounds

New unconventional T-shaped non-symmetrical dimeric liquid crystalline compounds have been synthesised and their thermotropic properties studied on the hot-stage of a polarising microscope. These compounds consist of an azo-ester mesogenic unit with a range of terminal substituents (–CH₃, –OCH₃, –NO₂ or –Cl) at one end, interconnected by a flexible spacer (n?=?4, 5 or 10) via ether and ester linking units to a biphenyl moiety at the lateral hydroxyl position of the azo-ester. All the compounds were characterised using a combination of elemental analysis and standard spectroscopic methods. The compounds were found to exhibit enantiotropic nematic and smectic mesophases. The effect of different terminal substituents on mesomorphism is discussed.     

Effects of combining of different flexible spacers in liquid crystal trimers and tetramers on transition properties

Liquid crystal trimers and tetramers containing two kinds of flexible spacers, namely O(CH₂) _m O and COO(CH₂) _n O, were divided into four classes according to the odd/even nature of the number of atoms in the flexible spacers: specifically, even–even, odd–odd, even–odd, and odd–even trimers, and even–even–even, odd–odd–odd, odd–even–odd, and even–odd–even tetramers. The transition properties of the four types of trimers and of tetramers were compared. Although the nematic–isotropic transition temperature and the associated entropy changes were primarily related to the number of the even-membered flexible spacers in these molecules, the different combinations of the flexible spacers significantly affected their transition properties.     

溶液法制备柔性压阻式传感器的研究进展

柔性压阻式传感器具有结构简单、易于制备、检测范围广等优势, 在可穿戴电子器件领域中扮演着非常重要的角色. 在制备柔性压阻式传感器的众多方法中, 溶液法由于操作简单、反应条件温和、材料的适用性广泛、易于规模化制备等优势, 成为极具发展前景的制备工艺. 在此基础上, 如何进一步提高柔性压阻式传感器的力学与电学性能也成为研究者们更加关注的话题. 另外, 制备图案化、微型化、规模化的传感器阵列为柔性压阻式传感器的应用范围拓展了新的道路. 本综述首先介绍了柔性压阻式传感器的工作原理与性能指标, 同时讨论了其性能指标对传感器在实际应用中的影响. 随后, 简单介绍了其构成材料, 并通过梳理近年来溶液法制备柔性传感器的研究成果, 选取了几种典型的溶液法制备方法进行重点介绍, 指出其具备的优势及目前存在的问题. 最后, 对溶液法制备柔性传感器的发展方向进行总结与展望.     

Flexible strain sensor with ridge-like microstructures for wearable applications

The flexible stretchable sensors have great potential for implementation in various applications, such as intelligent soft robots, health monitoring, and motion detection. However, most of the flexible stretchable sensors with microstructures and high sensitivities are fabricated by expensive templates and complex processes. In consideration of large-scale fabrication, a low cost and efficient way is in great demand. Herein, electroless plating on Nafion films with decent swelling ratios are proposed to fabricate stretchable sensors with wrinkle-structured electrodes. By adding isopropanol (IPA) to the electroless plating process, the H₂O-IPA sensor with larger swelling ratio shows deeper surface wrinkles, higher surface roughness, and better sensitivity to strain. At the same time, the H₂O-IPA sensor exhibit good durability (500 cycles). By mounting the sensor on the joint of human finger, the motion of the finger bending and even the bending degree can be accurately detected, indicating the potential use in the field of wearable devices and soft electronic skins.     

Lignin as a Partial Polyol Replacement in Polyurethane Flexible Foam

This study was focused on evaluating the suitability of a wide range of lignins, a natural polymer isolated from different plant sources and chemical extractions, in replacing 20 wt.% of petroleum-based polyol in the formulation of PU flexible foams. The main goal was to investigate the effect of unmodified lignin incorporation on the foam’s structural, mechanical, and thermal properties. The hydroxyl contents of the commercial lignins were measured using phosphorus nuclear magnetic resonance (³¹P NMR) spectroscopy, molar mass distributions with gel permeation chromatography (GPC), and thermal properties with differential scanning calorimetry (DSC) techniques. The results showed that incorporating 20 wt.% lignin increased tensile, compression, tear propagation strengths, thermal stability, and the support factor of the developed PU flexible foams. Additionally, statistical analysis of the results showed that foam properties such as density and compression force deflection were positively correlated with lignin’s total hydroxyl content. Studying correlations between lignin properties and the performance of the developed lignin-based PU foams showed that lignins with low hydroxyl content, high flexibility (low T_g), and high solubility in the co-polyol are better candidates for partially substituting petroleum-based polyols in the formulation of flexible PU foams intended for the automotive applications.     

Graphene screen‐printed radio‐frequency identification devices on flexible substrates

Despite the great promise of printed flexible electronics from 2D crystals, and especially graphene, few scalable applications have been reported so far that can be termed roll‐to‐roll compatible. Here we combine screen printed graphene with photonic annealing to realize radio‐frequency identification devices with a reading range of up to 4 meters. Most notably our approach leads to fatigue resistant devices showing less than 1% deterioration of electrical properties after 1000 bending cycles. The bending fatigue resistance demonstrated on a variety of technologically relevant plastic and paper substrates renders the material highly suitable for various printable wearable devices, where repeatable dynamic bending stress is expected during usage. All applied printing and post‐processing methods are compatible with roll‐to‐roll manufacturing and temperature sensitive flexible substrates providing a platform for the scalable manufacturing of mechanically stable and environmentally friendly graphene printed electronics.

     

A Dinuclear Cu(Ⅱ)-based Coordination Framework with Two-fold Interpenetrated 3D pcu Topology Displaying Catalytic Activity

A new Cu(Ⅱ) coordination polymer, [Cu2(mip)2(bmix)]n(bmix = 1,4-bis(2-methylimidazole-1-ylmethyl)benzene, H2 mip = 5-methylisophthalic acid), has been hydrothermally synthesized and characterized by elemental analyses, IR, TGA and single-crystal X-ray diffraction. The title compound belongs to the triclinic system, space group P1 with a = 9.435(5), b = 12.241(6), c = 13.666(6), β = 94.396(8)o, V = 1565.5(13) 3, Z = 2, C34H30Cu2N4O8, Mr = 749.70, Dc = 1.590 g/cm3, μ = 1.419 mm-1 and F(000) = 768. The title metal-organic coordination polymer exhibits the first two-fold interpenetrated pcu topological structure assembled by two types of dinuclear copper(Ⅱ) clusters and a flexible bis(imidazole)-based ligand. In addition, the fluorescence and catalytic performances of the complex for the degradation of Congo red azo dye in Fenton-like process were presented.     

Unpaired 3d Electrons on Atomically Dispersed Cobalt Centres in Coordination Polymers Regulate both Oxygen Reduction Reaction (ORR) Activity and Selectivity for Use in Zinc–Air Batteries

Reversible oxygen conversion is important for various green energy technologies. Herein we synthesize a series of bimetallic coordination polymers by varying the Ni/Co ratio and using HITP (HITP=2,3,6,7,10,11‐hexaiminotriphenylene) as the ligand, to interrogate the role of metal centres in modulating the activity of the oxygen reduction reaction (ORR). Co₃HITP₂ and Ni₃HITP₂ are compared. Unpaired 3d electrons in Co₃HITP₂ result in less coplanarity but more radical character. Thus, despite of a reduced crystallinity and conductivity, the best ORR activity, comparable to 20 % Pt/C, is obtained for Co₃HITP₂, showing the 3d orbital configuration of the metal centre promotes ORR. Experimental and DFT studies show a transition of ORR pathway from four‐electron for Co₃HITP₂ to two‐electron for Ni₃HITP₂. Rechargeable zinc–air batteries using Co₃HITP₂ as the air cathode catalyst demonstrate excellent energy efficiency and stability.     

A Photowelding Strategy for Conductivity Restoration in Flexible Circuits

Light‐driven micropumps, which are based on electro‐osmosis with the electric field generated by photocatalytic reactions, are among most attractive research topics in chemical micromotors. Until now, research in this field has mainly been focused on the directional motion or collective behavior of microparticles, which lack practical applications. In this study, we have developed a photowelding strategy for repeated photoinduced conductivity recovery of cracked flexible circuits. We immersed the circuit in a suspension of conductive healing particles and applied photoillumination to the crack; photocatalysis of a predeposited pentacene (PEN) layer triggered electro‐osmotic effects to gather conductive particles at the crack, thus leading to conductivity recovery of the circuit. This photowelding strategy is a novel application of light‐driven micropumps and photocatalysis for conductivity restoration.