The first stage of the action mechanism small cationic peptides with antimicrobial activity is ruled by electrostatic interactions between peptide and pathogen cell membrane. Thus, an increase in its could be expected positive charge on peptide. By contrast, opposite behavior has been observed when increases to reach a critical value, beyond which falls. This work studies perturbation effects membrane model for two similar length morphology but different charges. synthesis antibacterial used...

This paper discusses and evaluates a novel multi-channel real-time architecture aimed at monitoring Proton Exchange Membrane (PEM) electrolyzer, both the individual cell stack levels. The proposed solution includes two primary subsystems: hardware subsystem dedicated to data acquisition (DAQ) software focused on purposes. DAQ utilizes an Arduino platform, being affordable open-source solution. can be encoded in JSON format, widely used as light-weight inter-exchange format between variety of...

A molecular dynamics simulation of a membrane with net charge in its liquid-crystalline state was carried out. It modeled by dipalmitoylphosphatidylserine lipids charge, sodium ions as counterions and water molecules. The behavior this differs from that shown other membranes without consequence strong Coulomb interaction between atoms adjacent phospholipids. most remarkable effect produced such neighboring is reduction the surface area per phospholipid compared to an uncharged membrane. In...

Pathogenic bacteria have the ability to develop antibiotic resistance mechanisms. Their action consists mainly in production of bacterial enzymes that inactivate antibiotics or appearance modifications prevent arrival drug at target point alteration itself, becoming a growing problem for health systems. Chitosan–gold nanoparticles (Cs-AuNPs) been shown as effective bactericidal materials avoiding damage human cells. In this work, Cs-AuNPs were synthesized using chitosan reducing agent, and...

The performance of an open cathode fuel cell was investigated as a function the type gas diffusion layer used in its membrane electrode assemble (MEA) preparation. In this context, new developed our laboratory called eCoCell studied, comparison with reputed commercial one Sigracet 38BC. Thus, characterization both layers carried out through measurement following properties: porosity, electrical conductivity, thermal conductivity and hydrophobicity. Finally, single proton exchange using...

The precise molecular mechanism of general anesthetics remains unknown. It is therefore important to understand where molecules with anesthetic properties localize within biological membranes. We have determined the free energy profile a benzocaine molecule (BZC) across membrane using dynamics simulation. use an asymmetric phospholipid bilayer DPPS in one leaflet DPPC (López Cascales et al. J. Phys. Chem. B 2006, 110, 2358−2363) model bilayer. From profile, we predict zone actuation located...

The study of asymmetric lipid bilayers is a crucial importance due to the great number biological process in which they are involved such as exocytosis, intracellular fusion processes, phospholipid−protein interactions, and signal transduction pathway. In addition, loss this asymmetry hallmark early stages apoptosis. regard, model an bilayer composed DPPC DPPS was simulated by molecular dynamics simulation. Thus, membrane modeled 264 lipids, 48 corresponded DPPS- randomly distributed same...

A molecular dynamic simulation of wet polypyrrole film was carried out, in both oxidized and reduced state. The system modeled by two layers polypyrrole, water chloride ions (as counterions required for charge balance the state) atomic detail to provide an insight into some steady properties system. Our simulations pointed a swelling polymer matrix after oxidation due electrostatic repulsions between charged sites followed penetration maintain electroneutrality Associated with this toward...

Inhomogeneities in the pathogen membrane induced by presence of small cationic peptides are key to explaining their molecular action.

High temperature co-electrolysis using solid-oxide electrolysis cells is a highly efficient pathway for green syngas production owing to the possibility of heat integration with other processes. Therefore, this study described and evaluates flexible configuration producing sustainable synthetic fuels electricity from renewables captured CO2 by integrating in power-to-liquid industrial plant. Thereafter, novel technologies were implemented its subsequent purification, increasing overall...

The in situ Fourier transform infrared (in FTIR) technique was used for the first time to investigate break-in phenomenon observed polypyrrole/poly(vinyl sulfonate) (PPy/PVS) films acetonitrile containing 0.1 M LiClO4. Consecutive potential scans provided a continuous increase of band intensities, simultaneous an charge involved voltammetric peaks, suggesting rise number polymeric chains participating signal at same as electroactive participants redox process. Moreover, FTIR spectra evidence...

Abstract The gas diffusion layer (GDL) is one of the most important parts a proton exchange membrane fuel cell, that plays key role transporting current to collector plates, distributing reactant gases catalyst surface, and evacuating heat water generated during redox reactions inside cell. Speaking in terms production cost, GDL represents up 45% total cost electrode assembling (MEA). However, despite its crucial until recent years, GDLs have not been studied with same intensity as other MEA...

A molecular dynamics simulation of water between two charged layers dipalmitoylphosphatidylserine in its liquid-crystalline state with atomic detail was carried out. From an analysis a trajectory 184 ps length, we obtained information about the and structure such layers. The most remarkable conclusions this work indicate that presence counterions charge interactions adjacent phospholipids produce screening electric field which reduces strength lipid−water interactions. In way, only minor...

Abstract Studying the effect of alkali and alkaline‐earth metal cations on Langmuir monolayers is relevant from biophysical nanotechnological points view. In this work, Na + Ca 2+ a model an anionic lipid monolayer dimyristoylphosphatidate (DMPA − ) studied by molecular dynamics simulations. The influence type cation structure, lipid–lipid interactions, ordering analyzed in terms electrostatic interactions. It found that for its solid phase, properties can be neglected. enhanced gas where...

With the aim of establishing a criterion for identifying when lipid bilayer has reached steady state using molecular dynamics simulation technique, bilayers different composition in their liquid crystalline phase were simulated aqueous solution presence CaCl$_2$ as electrolyte, at concentration levels. In this regard, we used two systems: one composed by 288 DPPC (DiPalmitoylPhosphatidylCholine) and another constituted DPPS (DiPalmitoylPhosphatidylSerine). sense, both type bilayers, have...

In this work, we studied how the lipid composition and ionic strength of an aqueous solution affect mechanical properties bilayer. The interfacial tension, bending modulus, Gaussian curvature modulus bilayer energy were by molecular dynamics simulation. For purpose, was modelled as a binary symmetric DPPC (DiPalmitoylPhosphatidylCholine) DPPS (DiPalmitoylPhosphatidylSerine) at different molar ratios these two lipids in absence salt presence 0.5 N NaCl solution. results simulations showed...

To simulate the processes that take place at polypyrrole/water interface under different states of oxidation polymer, a reliable model polymer/water system is necessary. this end, with atomic detail was simulated for first time in both oxidized (charged) and reduced (uncharged) polymer. The consists single layer water molecules between two layers polypyrrole film. Each polymer film formed 64 polymeric chains 10 monomeric units each, after each chain, 128 chloride ions were included to...

Polypyrrole/poly(vinyl sulfonate) (PPy/PVS) films in acetonitrile containing 0.1 M LiClO4 were studied by cyclic voltammetry. Consecutive voltammograms pointed to a continuous increase the charge involved process, suggesting rise number of electroactive participants redox process. However, obtained for PPy/ClO4 analogous conditions steady-state behavior from very early cycles. Theoretical studies based on Nernst and Butler-Volmer equations indicated that perchlorate ions are during...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDeformation, orientation, and scattering from polymer chains in shear flow. A Brownian dynamics simulation studyJ. J. Lopez Cascales, S. Navarro, Garcia de la TorreCite this: Macromolecules 1992, 25, 13, 3574–3580Publication Date (Print):June 1, 1992Publication History Published online1 May 2002Published inissue 1 June 1992https://pubs.acs.org/doi/10.1021/ma00039a042https://doi.org/10.1021/ma00039a042research-articleACS PublicationsRequest reuse...

The behavior of polymer chains in steady, uniaxial elongational flows is studied using the Brownian dynamics simulation technique. Two different types chain models are considered. One bead-and-spring Rouse and other a with breakable connectors that obey Morse potential. simulated both without hydrodynamic interaction (HI) between elements. From trajectories, steady-state properties such as dimensions viscosities calculated. When HI accounted for by Rotne–Prager–Yamakawa tensor, calculated...

Despite the general consensus concerning role played by sodium channels in molecular mechanism of local anesthetics, potency anaesthetic drugs also seems to be related with their solubility lipid bilayers. In this respect, work represents a thermodynamic study benzocaine insertion into bilayers different compositions means dynamics simulation. Thus, free energy profiles associated symmetric composed proportions dipalmitoylphosphatidylcholine and dipalmitoylphosphatidylserine were studied....