A novel chemical biology and computational approach to expedite the discovery of new-generation polymyxins against life-threatening Acinetobacter baumannii

Multidrug-resistant Gram-negative bacteria represent a major medical challenge worldwide. New antibiotics are desperately required with ‘old’ polymyxins often being the only available therapeutic option. Here, we systematically investigated the structure–activity relationship (SAR) of polymyxins using a quantitative lipidomics-informed outer membrane (OM) model of Acinetobacter baumannii and a series of chemically synthesized polymyxin analogs. By integrating chemical biology and all-atom molecular dynamics simulations, we deciphered how each residue of the polymyxin molecule modulated its conformational folding and specific interactions with the bacterial OM. Importantly, a novel designed polymyxin analog FADDI-287 with predicted stronger OM penetration showed improved in vitro antibacterial activity. Collectively, our study provides a novel chemical biology and computational strategy to expedite the discovery of new-generation polymyxins against life-threatening Gram-negative ‘superbugs’.

Multidrug-resistant Gram-negative bacteria have been an urgent threat to global public health. Novel antibiotics are desperately needed to combat these ''superbugs''.     

Cryptanalysis and improvement of a three-party key agreement protocol using enhanced Chebyshev polynomials

Three-party key agreement protocol is an important cryptographic mechanism for secure communication, which allows two parties authenticate each other with the help of a trusted server. Very recently, Lai et al.’s proposed a novel three-party key agreement protocol using the enhanced Chebyshev chaotic map and claimed their protocol could withstand various attacks. Unfortunately, in this paper, we will show their protocol is vulnerable to the privileged insider attack and the off-line password guessing attack. To solve the problems, we propose an improved three-party key agreement protocol using the enhanced Chebyshev chaotic map. Security analysis and performance analysis show our protocol not only could withstand various attacks, but also has similar performance. Therefore, it is very suitable for practical applications.     

Investigation of bifurcation structure flow field for bipolar plates in PEMFC

Uniform flow field in fuel cells is important to the performance. Even distribution of reactant gases over the electrode surfaces is a key to the good performance of fuel cells since this enables them to operate as close as possible to maximum capability and electrochemical reactions. In this paper, the bifurcation principle can be used to design the flow field structure for bipolar plate in proton exchange membrane fuel cells (PEMFC). It is demonstrated by numerical simulation that branch flow field structure can provide substantially flow-field distribution, current density and heat transfer when compared to the traditional structure. Then a kind of excellent flow field structure for bipolar plate in PEMFC can be achieved.     

Impactless biped walking on a slope

Walking without impacts has been considered in dynamics as a motion/force control problem. In order to avoid impacts, an approach for both the specified motion of the biped and its ground reaction forces was presented yielding a combined motion and force control problem. As an application, a walker on a horizontal plane has been considered. In this paper, it is shown how the control of the ground reaction forces and the energy consumption depend on the gradient of a slope. The biped dynamics and the constraints within the biped system and on the ground are discussed. A motion control synthesis is developed using the inverse dynamics principle proven to be most efficient for human walking research, too. The impactless walking with controlled legs is illustrated by a seven-link biped. The “flying” biped has nine degrees of freedom, with six control inputs. During locomotion, the standing leg has three scleronomic constraints, and the trunk has three rheonomic constraints. However, there are three rheonomic constraints for the prescribed leg motion or three scleronomic constraints for reaction forces of the trailing leg, respectively. The nominal control action for impactless walking can be precomputed and stored. The model proposed allows the investigation of several problems: uphill and downhill walking, optimization of step length, stiction of the feet on the slope and many more. All these findings are also of interest in biomechanics.     

Estimation of temperature elevation generated by ultrasonic irradiation in biological tissues using the thermal wave method

In most previous models,simulation of the temperature generation in tissue is based on the Pennes bio-heat transfer equation,which implies an instantaneous thermal energy deposition in the medium.Due to the long thermal relaxation time τ(20 s-30 s) in biological tissues,the actual temperature elevation during clinical treatments could be different from the value predicted by the Pennes bioheat equation.The thermal wave model of bio-heat transfer(TWMBT) defines a thermal relaxation time to describe the tissue heating from ultrasound exposure.In this paper,COMSOL Multiphysics 3.5a,a finite element method software package,is used to simulate the temperature response in tissues based on Pennes and TWMBT equations.We further discuss different factors in the bio-heat transfer model on the influence of the temperature rising and it is found that the temperature response in tissue under ultrasound exposure is a rising process with a declining rate.The thermal relaxation time inhibits the temperature elevation at the beginning of ultrasonic heating.Besides,thermal relaxation in TWMBT leads to lower temperature estimation than that based on Pennes equation during the same period of time.The blood flow carrying heat dominates most to the decline of temperature rising rate and the influence increases with temperature rising.On the contrary,heat diffusion,which can be described by thermal conductivity,has little effect on the temperature rising.     

Numerical investigation of slow solitons in Bragg gratings with a hyperbolic tangent apodization

This paper numerically and analytically investigates the formation and propagation motion of optical soliton in the Bragg grating.We choose the fibre Bragg grating with hyperbolic tangent apodization in the middle section in order to obtain slower solitons.Optical fibre soliton but not Bragg grating soliton is used as input pulse in the discussion,which is much more approximate to the light source for the practical purpose.We discuss in detail the effects of the soliton’s velocity with some parameters in the process of transmission.The results show that by choosing special parameters,one can make the soliton slow-down with a little distortion and energy decay and obtain tunable time-delay on a small scale.     

Performance improvement of MEH-PPV:PCBM solar cells using bathocuproine and bathophenanthroline as the buffer layers

In this work, bathocuproine (BCP) and bathophenanthroline (Bphen), commonly used in small-molecule organic solar cells (OSCs), are adopted as the buffer layers to improve the performance of the polymer solar cells (PSCs) based on poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV): [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojunction. By inserting BCP or Bphen between the active layer and the top cathode, all the performance parameters are dramatically improved. The power conversion efficiency is increased by about 70% and 120% with 5-nm BCP and 12-nm Bphen layers, respectively, when compared with that of the devices without any buffer layer. The performance enhancement is attributed to BCP or Bphen (i) increasing the optical field, and hence the absorption in the active layer, (ii) effectively blocking the excitons generated in MEH-PPV from quenching at organic/aluminum (Al) interface due to the large band-gap of BCP or Bphen, which results in a significant reduction in series resistance (Rs), and (iii) preventing damage to the active layer during the metal deposition. Compared with the traditional device using LiF as the buffer layer, the BCP-based devices show a comparable efficiency, while the Bphen-based devices show a much larger efficiency. This is due to the higher electron mobility in Bphen than that in BCP, which facilitates the electron transport and extraction through the buffer layer to the cathode.     

Linear and Nonlinear Optical Properties of Novel Multi-branched Oligomers

We investigate the fluorene-vinylene unit dependent photo-physical properties of multi-branched truxene based oligomers (Tr-OFV_n, n=1-4) employing steady-state absorption and emission spectroscopy, transient absorption spectroscopy, two-photon fluorescence, and z-scan technique. The results show that the increasing of fluorene-vinylene unit leads to a red-shift in the spectra of absorption and fluorescence, and shortens the excited state lifetime. Meanwhile, two-photon fluorescence efficiency and two-photon absorption cross section of truxene based oligomers gradually enhance in company with the extension of π-conjugated length. In addition, the values of two-photon absorption cross section modeled on the sum-over-state approach agree well with the experimental ones. The results indicate multi-branched truxene based oligomers bearing oligo(fluorene-vinylene) arms are promisingorganic materials for two-photon applications.     

ZnO nanorod arrays with tunable size and field emission properties on an ITO substrate achieved by an electrodeposition method

In the present work,vertically aligned ZnO nanorod arrays with tunable size are successfully synthesized on nonseeded ITO glass substrates by a simple electrodeposition method.The effect of growth conditions on the phase,morphology,and orientation of the products are studied in detail by X-ray diffraction(XRD),scanning electron microscopy(SEM),and transmission electron microscopy(TEM).It is observed that the as-prepared nanostructures exhibit a preferred orientation along c axis,and the size and density of the ZnO nanorod can be controlled by changing the concentration of ZnCl2.Field emission properties of the as-synthesized samples with different diameters are also studied,and the results show that the nanorod arrays with a smaller diameter and appropriate rod density exhibit better emission properties.The ZnO nanorod arrays show a potential application in field emitters.     

Design of a reentrant double staggered ladder circuit for V-band coupled-cavity traveling-wave tube

The reentrant double staggered ladder slow-wave structure is employed in a high-power V-band coupled-cavity traveling-wave tube. This structure has a wide bandwidth, a moderate interaction impedance, and excellent thermal dissipation properties, besides the easy fabrication. A well-matched waveguide coupler is proposed for the structure. Combining the design of attenuators, a full-scale three-dimensional circuit model for the V-band coupled-cavity traveling-wave tube is constructed. The electromagnetic characteristics and the beam--wave interaction of this structure are investigated. The beam current is set to be 100 mA, and the cathode voltage is tuned from 16.8 kV to 15.8 kV. The calculation results show that this tube can produce a saturated average output power over 100 W with an instantaneous bandwidth greater than 1.25 GHz in the frequency ranging from 58 GHz to 62 GHz. The corresponding gain and electronic efficiency can reach over 32 dB and 6.5%, respectively.