Studying the influence of grain characteristics on fluid flow in complex porous rock is one of the most important premises to reveal the permeability mechanism. Previous studies have mainly investigated the fluid flow laws in complex rock structures...
Dense metal membranes that are based on palladium (Pd) are promising for hydrogen separation and production due to their high selectivity and permeability. Optimization of alloy composition has normally focused on bulk properties, but there is growin...
The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which pr...
Lipid nanoparticles (LNPs) have received significant attention as effective RNA carriers in RNA-based therapeutics and vaccines. Particularly, ionizable lipids (ILs) of LNPs play a crucial role in endosomal escape and lipid-mediated RNA delivery owin...
In our previous studies, a new opioid (NFEPP) was developed to only selectively bind to the μ-opoid receptor (MOR) in inflamed tissue and thus avoid the severe side effects of fentanyl. We know that NFEPP has a reduced binding affinity to MOR in h...
Kombucha culture (named SCOBY-Symbiotic Culture of Bacteria and Yeasts) and milk kefir grains represent multiple consortia of wild microorganisms that include lactic acid bacteria, acetic acid bacteria and yeasts with valuable functional properties....
In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling betw...
We have established methods to evaluate key properties that are needed to commercialize polyelectrolyte membranes for fuel cell electric vehicles such as water diffusion, gas permeability, and mechanical strength. These methods are based on coarse-g...
Molecular Dynamics is a method of choice for membrane simulations and the rising of coarse-grained forcefields has opened the way to longer simulations with reduced calculations times. Here, we present an elastic network, SAHBNET (Surface Accessibili...
The membrane binding by α-synuclein (αS), a presynaptic protein whose aggregation is strongly linked with Parkinson’s disease, influences its biological behavior under functional and pathological conditions. This interaction require...
The insertion of proteins into membranes is crucial for understanding their function in many biological processes. In this work, we present UNILIPID, a universal implicit lipid-protein description as a methodology for dealing with implicit membranes....
Membrane proteins play crucial roles in various physiological processes, including molecule transport across membranes, cell communication, and signal transduction. Approximately 60% of known drug targets are membrane proteins. There is a significant...
Understanding the interactions between carbon nanoparticles (CNPs) and biological membranes is critically important for applications of CNPs in biomedicine and toxicology. Due to the complexity and diversity of the systems, most molecular simulation...
Desiccation tolerance allows plant seeds to remain viable during desiccation and subsequent re-hydration. In this study, we tried to develop an experimental system to understand the difference between desiccation tolerant and desiccation sensitive ra...
In this article, we used molecular dynamics (MD), one of the most common methods for simulations of membranes, to study the interaction of fluorescent membranotropic biological probe 10-N-nonyl acridine orange (NAO) with the bilayer, mimicking a plas...
Phospholipid membranes surround the cell and its internal organelles, and their multicomponent nature allows the formation of domains that are important in cellular signalling, the immune system, and bacterial infection. Cytoplasmic compartments are...
Many bacteria secrete toxic protein complexes that modify and disrupt essential processes in the infected cell that can lead to cell death. To conduct their action, these toxins often need to cross the cell membrane and reach a specific substrate ins...
A pellicle is a thin membrane structure that protects an extreme ultraviolet (EUV) mask from contamination during the exposure process. However, its limited transmittance induces unwanted heating owing to the absorption of EUV photons. The rupture of...
The single-channel Al2O3-based porous ceramic membrane tubes (PCMT) were prepared with different grain size of Al2O3 powders by extrusion molding process, combing the traditional solid-phase sintering method. The effects of raw grain size and sinteri...
While the importance of beneficial soil microorganisms for soil health and crop performance has been receiving ever-increasing attention, Serendipita indica has been widely studied as a fungal root endophyte with significant potential for increasing...
Amphiphilic diisobutylene/maleic acid (DIBMA) copolymers extract lipid-encased membrane proteins from lipid bilayers in a detergent-free manner, yielding nanosized, discoidal DIBMA lipid particles (DIBMALPs). Depending on the DIBMA/lipid ratio, the s...
Several studies have assessed the function and significance of the presence of dead, hardened husks on germination and seedling growth in several grass species and reached to inconsistent results. Here, we assess the roles of husks (dead lemma and pa...
Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug d...
A higher density of large-angle grain boundaries in palladium membranes promotes hydrogen diffusion whereas small-angle grain boundaries suppress it. In this paper, the microstructure formation in 10 µm thick palladium membranes is tuned to ach...
An increase in the number of independent breweries and distilleries has led to an increase in the amount of spent grains with inadequate means of disposal. One option for disposal is as feedstock for anaerobic digestion if digester stability is ensur...
The CO2 permeability and selectivity of CHA-type zeolite membranes in the separation of a CO2/CH4 mixture gas at high pressure were evaluated using non-equilibrium molecular dynamics (NEMD). It was found that in a perfectly crystalline, defect-free C...
In Alzheimer’s disease, ion permeability through the ionic channel formed by Aβ peptides on cellular membranes appears to underlie neuronal cell death. An understanding of the formation mechanism of the toxic ionic channel by Aβ pepti...
Metal–organic frameworks (MOFs) represent the largest class of materials among crystalline porous materials ever developed, and have attracted attention as core materials for separation technology. Their extremely uniform pore aperture and near...
Wild artisanal cultures, such as a symbiotic culture of bacteria and yeasts (SCOBY) and water kefir grains (WKG), represent a complex microorganism consortia that is composed of yeasts and lactic and acetic acid bacteria, with large strains of divers...
Methylene blue has multiple antiviral properties against Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2). The ability of methylene blue to inhibit different stages of the virus life cycle, both in light-independent and photodynam...
(1) Background: We developed an algorithm to perform interactive molecular simulations (IMS) of protein alignment in membranes, allowing on-the-fly monitoring and manipulation of such molecular systems at various scales. (2) Methods: UnityMol, an adv...
A ternary Ni–BaCe0.9Y0.1O3 (BCY)–Ce0.9Gd0.1O2 (GDC) cermet involving 40 vol% Ni was fabricated, and its hydrogen permeation characteristics were evaluated when the GDC volume fraction was varied from 0 to 30 vol%. The X-ray diffraction re...
This paper discusses specific features of the interactions of small-diameter liposomes with the cytoplasmic membrane of endothelial cells using in silico methods. The movement pattern of the liposomal drug delivery system was modeled in accordance wi...
The micropore volumes and effective pore sizes of two types of silicalite-1 membranes were compared with those of a typical silicalite-1 powder. The silicalite-1 membrane with fewer grain boundaries in the membrane layer showed similar micropore volu...
Advances in coarse-grained molecular dynamics (CGMD) simulations have extended the use of computational studies on biological macromolecules and their complexes, as well as the interactions of membrane protein and lipid complexes at a reduced level o...
Many biological cellular processes occur at the micro- or millisecond time scale. With traditional all-atom molecular modeling techniques it is difficult to investigate the dynamics of long time scales or large systems, such as protein aggregation or...
The development of novel proton-conducting membrane materials for electrochemical power units, i.e., low temperature fuel cells (FCs), efficiently working up to 300 °C, is a critical problem related to the rapid shift to hydrogen energy. Polyanti...
We explore the effects of the peripheral and transmembrane antimicrobial peptides on the lipid bilayer membrane by using the coarse grained Dissipative Particle Dynamics simulations. We study peptide/lipid membrane complexes by considering peptides w...
The grain contamination by Aspergillus spp. has been a serious issue. This study exhibited the excellent antifungal effects of the essential oil compounds (EOCs) geraniol and citral against common grain pathogens (A. flavus and A. ochraceus) in vitro...
The preparation of solid electrolyte ceramic membranes is the object of intense study for its fundamental parts in the development of all solid-state batteries and improved battery separators. In this work, the procurement of large area solid electro...
Granular jamming grippers have emerged as a versatile solution in soft robotics due to their ability to manipulate objects of various shapes and sizes, earning them the label of “universal grippers”. They are composed of granular material...
Antimicrobial peptide (AMP) surfaces are widely used to inhibit biofilm formation and bacterial infection. However, endpoint-immobilized AMPs on surfaces are totally different from free-state AMPs due to the constraints of the surface. In this work,...
Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture their underlying physics. Multiscale simulations are necessary to study processes that have di...
Electrochemical Impedance Spectroscopy (EIS) is here used to characterize highly porous Ce0.9Gd0.1O1.95 (CGO, ca. 90% vol. of porosity) free-supporting nano-fibrous thick (100μm) membranes, fabricated via an electrospinning technique. The investig...
Spider toxin SNX-482 is a cysteine-rich peptide that interferes with calcium channel activity by binding to voltage-sensing domains of the CaV2.3 subtype. Two mechanisms dominate the binding process of cysteine-rich peptides: direct binding from the...
The characteristic shape changes observed in the growth and division of L-form cells have been explained by several theoretical studies and simulations using a vesicle model in which the membrane area increases with time. In those theoretical studies...
The development of chemically stable and high conductive membranes is one of the most important issues to improve the performance of vanadium flow batteries (VFBs). Herein, poly(vinylidene fluoride) (PVDF)/graphene composite nanoporous membranes were...
In this study, ZnO, AlZnO, Al2O3, and Al2O3-doped ZnO-sensing membranes were fabricated in electrolyte–insulator–semiconductor (EIS) structures. Multiple material analyses indicate that annealing at an appropriate temperature of 500 °...
Antimicrobial peptides (AMPs) can be directed to specific membranes based on differences in lipid composition. In this study, we performed atomistic and coarse-grained simulations of different numbers of the designed AMP adepantin-1 with a eukaryotic...
The influence of the temperature during the growth of Pd-Ag films by PVD magnetron sputtering onto polished silicon wafers was studied in order to avoid the effect of the support roughness on the layer growth. The surfaces of the Pd-Ag membrane films...
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