Performance of the general amber force field in modeling aqueous POPC membrane bilayers

The aim of this work was to answer the question of whether the general amber force field (GAFF) is good enough to simulate fully hydrated POPC membrane bilayers. The test system contained 128 POPC and 2985 TIP3P water molecules. The equilibration was carried out in a nonarbitrary manner to reach the stable liquid-crystalline phase. The simulations were performed by using particle mesh Ewald electrostatics implemented in molecular dynamics packages Amber8 (NPT ensembles) and NAMD2 (NPgammaT ensembles). The computational results were assessed against the following experimental membrane properties: (i) area per lipid, (ii) area compressibility modulus, (iii) order parameter, (iv) gauche conformations per acyl chain, (v) lateral diffusion coefficients, (vi) electron density profile, and (vii) bound water at the lipid/water interface. The analyses revealed that the tested force field combination approximates the experimental values at an unexpectedly good level when the NPgammaT ensemble is applied with a surface tension of 60 mN m(-1) per bilayer. It is concluded that the GAFF/TIP3P combination can be utilized for aqueous membrane bilayer simulations, as it provides acceptable accuracy for biomolecular modeling.     

Approach on quantitative structure-activity relationship for design of a pH neutral carrier containing tertiary amino group

The quantitative structure-activity relationship (QSAR) for neutral carriers used to prepare hydrogen ion sensors has been studied. A series of synthesized carrier compounds were taken as the training set. Five molecular structure parameters of the compounds were calculated by using CNDO/2 algorithm and used as feature variables in constructing QSAR model. The lower and upper limits of the linear pH response range were taken as the activity measure. The corresponding model equations were derived from the stepwise regression procedure. With the established QSAR model, a new pH carrier, (4-hydroxybenzyl) didodecylamine (XIII) was proposed and synthesized. The PVC membrane pH electrode based on carrier XIII with a wide pH linear response range of 2.0-12.5 was prepared. Having a theoretical Nernstian response slope of 57.2 ± 0.3 mV/pH (n = 5 at 25 °C) without a super-Nernstian phenomenon, the sensor had low resistance, short response time, high selectivity and good reproducibility. Moreover, the sensor was successfully applied to detecting the pH value of serum samples.     

Behaviour of semipermeable membrane devices in neutral pesticide uptake from waters

The application of semipermeable membrane devices (SPMDs) has been evaluated as a passive sampler for the collection of multiresidue pesticides in continental waters. Seven chlorinated, five organophosphorus, six carbamate, nine pyrethroid and ten other pesticides were tested in order to estimate which compounds can be retained with these devices. The effect of water parameters, such as temperature, pH, ionic strength and organic matter content, were evaluated for their effect on the retention of the pesticides by the SPMDs. Studies of uptake from water were performed in a glass beaker containing 2 L distilled water spiked with 50 ng L⁻¹ of each pesticide investigated. A SPMD was put in the beaker, under turbulent conditions, and analysed after 2 days’ extraction. The contents of each SPMD were microwave-assisted-extracted twice with 30 mL hexane–acetone, to 90 °C for 10 min, and this was followed by a cleanup based on acetonitrile partitioning and solid-phase extraction. Gas chromatography with tandem mass spectrometry detection was employed for determination of pesticides, and provided low limits of detection from 0.5 to 7 ng per SPMD. Higher absorption rates were observed for pyrethroid, organophosphorus and chlorinated compounds than for carbamates. Pesticide uptake rates were independent of the water composition and decreased at low temperature. Electronic supplementary material The online version of this article contains supplementary material, which is available to authorized users.     

On a singular boundary value problem arising in the theory of shallow membrane caps

We investigate the following singular boundary value problem which originates from the theory of shallow membrane caps,

     

Design, synthesis, and delivery properties of novel guanidine-containing molecular transporters built on dimeric inositol scaffolds

We have developed a novel class of synthetic molecular transporters that contain eight residues of guanidine with an inositol dimer as the scaffold. The dimers were prepared by connecting two units of myo- or scyllo-inositol via a carbonate or amide linkage, and the multiple units of the guanidine functionality were constructed on the inositol scaffold by means of peracylation with omega-aminocarboxylate derivatives of varying length. Bioassays based on confocal laser scanning microscopy and fluorescence-activated cell sorter analyses indicated that these transporters display a varying degree of membrane translocating ability, and the intracellular localization and mouse-tissue distribution studies strongly suggested that these transporters undergo substantially different mechanistic processes from those of peptide transporters reported to date. It was also shown that doxorubicin, an anticancer antibiotic, can be efficiently delivered into mouse brain by aid of this type of transporter.     

Nonionic surfactant-selective electrode and its application for determination in real solutions

A liquid membrane nonionic surfactant sensitive electrode has been prepared, based on a new barium pseudocationic complex of a highly ethoxylated fatty alcohol polyglycol ether and tetraphenylborate as sensing material. The complex has been incorporated into the plasticized PVC-membrane and used as sensing material.The electrode exhibited positive linear non-Nernstian response toward different nonionic surfactants and sub-Nernstian response toward tetraphenylborate with the lower detection limit of 3.3 × 10⁻⁷ mol dm⁻³ in barium chloride solution.The interfering effect of some alkaline, alkaline earth, and heavy metal cations, has been demonstrated by displaying their calibration curves compared with that of Triton X-100.The electrode has been used as an end-point indicator for potentiometric titration of analytical and technical grade polyethoxylated nonionic surfactants, modelled detergent products, and commercial detergents.     

PVC membrane electrode based on triheptyl dodecyl ammonium iodide for the selective determination of molybdate(VI)

Novel polyvinyl chloride (PVC) membrane electrodes based on triheptyl dodecyl ammonium iodide have been developed. In the presence of 12.5 mM H₂O₂, these electrodes are capable of determining molybdate(VI) ion. The electrodes exhibit near-Nernstian responses over a wide concentration range (2.0 × 10⁻⁶ to 5.0 × 10⁻³ M). The proposed electrodes demonstrate satisfying selectivity for molybdate(VI) ion in the presence of a wide variety of anions other than iodide, and can be used in the pH range 5.0-7.0. Moreover, the electrodes show an average response time of 2-3 min and can be used over a period of 2 months without any significant deviation being observed. In the light of our results, the response mechanism of the electrode is discussed and HMoO₂(O₂)₂⁻ is suggested as the response ion. The proposed electrode has been used to measure molybdenum in ore samples, and the results were in agreement with those obtained by means of ICP analysis.     

Glyco-acrylate copolymers for bilayer tethering on benzophenone-modified substrates

Model biological membranes are becoming increasingly important for studying fundamental biophysical phenomena and developing membrane-based devices. To address the anticipated problem of non-physiological interactions between membrane proteins and substrates seen in “solid-supported lipid bilayers” that are formed directly on hydrophilic substrates, we have developed a polymer-tethered lipid bilayer system based on a random copolymer with multiple lipid analogue anchors and a glyco-acrylate backbone. This system is targeted at applications that, most importantly, require stability and robustness since each copolymer has multiple lipid analogues that insert into the bilayer. We have combined this copolymer with a flexible photochemical coupling scheme that covalently attaches the copolymer to the substrate. The Langmuir isotherms of mixed copolymer/free lipid monolayers measured at the air–water interface indicate that the alkyl chains of the copolymer lipid analogues and the free lipids dominate the film behavior. In addition, no significant phase transitions are seen in the isotherms, while hysteresis experiments confirm that no irreversible states are formed during the monolayer compression. Isobaric creep experiments at the air–water interface and AFM experiments of the transferred monolayer are used to guide processing parameters for creating a fluid, homogeneous bilayer. Bilayer homogeneity and fluidity are monitored using fluorescence microscopy. Continuous bilayers with lateral diffusion coefficients of 0.6 μm²/s for both leaflets of the bilayer are observed for a 5% copolymer system.     

Changes of antioxidative enzymes and cell membrane osmosis in tomato colonized by arbuscular Mycorrhizae under NaCl stress

Salinity toxicity is a worldwide agricultural and eco-environmental problem. Many literatures show that arbuscular mycorrhizal fungi (AMF) can enhance salt tolerance of many plants and some physiological changes occurred in AM symbiosis under salt stress. However, the role of ROS-scavenging enzymes in AM tomato is still unknown in continuous salt stress. This study investigated the effect of Glomus mosseae on tomato growth, cell membrane osmosis and examined the antioxidants (superoxide-dismutase, SOD; catalase, CAT; ascorbate peroxidase, APX; peroxidase, POD) responses in roots of mycorrhizal tomato and control under different NaCl stress for 40 days in potted culture. NaCl solution (0, 0.5 and 1%) was added to organic soil in the irrigation water after 45 days inoculated by AMF (Glomus mosseae). (1) AMF inoculation improved tomato growth under salt or saltless condition and reduced cell membrane osmosis, MDA (malonaldehyde) content in salinity. So the salt tolerance of tomato was enhanced by AMF; (2) SOD, APX and POD activity in roots of AM symbiosis were significantly higher than corresponding non-AM plants in salinity or saltless condition. However, CAT activity was transiently induced by AMF and then suppressed to a level similar with non-AM seedlings; (3) higher salinity (1% level) and long stress time suppressed the effect of AMF on SOD, APX, POD and CAT activity; (4) this research suggested that the enhanced salt tolerance in AM symbiosis was mainly related with the elevated SOD, POD and APX activity by AMF which degraded more reactive oxygen species and so alleviated the cell membrane damages under salt stress. Whereas, the elevated SOD, POD and APX activity due to AMF depended on salinity environment.