Nymphaeol A (NYA) is a tetrahydroxyflavanone anchored to a hydrophobic geranyl group, isolated from different sources and a component of propolis, a complex mixture produced by honeybees and used since ancient times as a healthy drug. This complex ex...
KCNE3 is a potassium channel accessory transmembrane protein that regulates the function of various voltage-gated potassium channels such as KCNQ1. KCNE3 plays an important role in the recycling of potassium ion by binding with KCNQ1. KCNE3 can be fo...
The plasma membrane (PM) has undergone important conceptual changes during the history of scientific research, although it is undoubtedly a cellular organelle that constitutes the first defining characteristic of cellular life. Throughout history, th...
Membrane proteins play important roles in biological functions, with accompanying allosteric structure changes. Understanding intramolecular dynamics helps elucidate catalytic mechanisms and develop new drugs. In contrast to the various technologies...
Dengue virus is an important human pathogen threating people, especially in tropical and sub-tropical regions. The viral genome has one open reading frame and encodes one polyprotein which can be processed into structural and nonstructural (NS) prote...
Due to their sensitivity and versatility, the use of fluorescence techniques in membrane biophysics is widespread. Because membrane lipids are non-fluorescent, extrinsic membrane probes are widely used. However, the behaviour of these probes when ins...
The anti-apoptotic protein Bcl-xL regulates apoptosis by preventing the permeation of the mitochondrial outer membrane by pro-apoptotic pore-forming proteins, which release apoptotic factors into the cytosol that ultimately lead to cell death. Two di...
Nanoporous membranes offer significant advantages in direct contact membrane distillation applications due to their high flux and strong resistance to wetting. This study employs molecular dynamics simulations to explore the performance of membrane d...
The temporal dynamics of luminescence from the surface of Nafion polymer membranes have been studied. In fact, the polymer membrane was soaked in liquids with different contents of deuterium. The test liquids were ordinary (natural) water (deuterium...
The outer mitochondrial membrane (OMM) is involved in multiple cellular functions such as apoptosis, inflammation and signaling via its membrane-associated and -embedded proteins. Despite the central role of the OMM in these vital phenomena, the stru...
Fluorescent probes have been employed for more than half a century to study the structure and dynamics of model and biological membranes, using spectroscopic and/or microscopic experimental approaches. While their utilization has led to tremendous pr...
Endocytosis plays a complex role in pathogen-host interactions. It serves as a pathway for pathogens to enter the host cell and acts as a part of the immune defense mechanism. Endocytosis involves the formation of lipid membrane vesicles and the resh...
A primary biological function of multi-spanning membrane proteins is to transfer information and/or materials through a membrane by changing their conformations. Therefore, particular dynamics of the membrane proteins are tightly associated with thei...
The behavior of four drugs from the family of nucleoside analog reverse-transcriptase inhibitors (zalcitabine, stavudine, didanosine, and apricitabine) in a membrane environment was traced using molecular dynamics simulations. The simulation models i...
The membrane dipole potential (Ψd) is a critical modulator of ion transport and protein function, making the ability to accurately predict its modifications essential for rational drug design and membrane biophysics. While molecular dynamics (MD)...
Compact and efficient absorption refrigeration systems can effectively utilize waste heat and renewable energy when operated in a boiling-desorption mode, which maximizes the desorption rate. Hydrophobic membranes play a critical role in microchannel...
Natural gas demand has increased rapidly across the globe in the last decade, and it is set to play an important role in meeting future energy requirements. Natural gas is mainly produced from fossil fuel and is a side product of crude oil produced b...
Bilayers of mycolic acids (MAs) form the outer membrane of Mycobacterium tuberculosis that has high strength and extremely low permeability for external molecules (including antibiotics). For the first time, we were able to study them using the all-a...
Different charge treatment approaches are examined for cyclotide-induced plasma membrane disruption by lipid extraction studied with dissipative particle dynamics. A pure Coulomb approach with truncated forces tuned to avoid individual strong ion pai...
Membrane distillation (MD) can be used in drinking water treatment, such as seawater desalination, ultra-pure water production, chemical substances concentration, removal or recovery of volatile solutes in an aqueous solution, concentration of fruit...
In a standard diffuser system in a membrane bioreactor (MBR), uneven air distribution scouring the membrane surface causes transmembrane pressure to reach its ultimate value earlier, which requires membrane cleaning more frequently. In this study, a...
We performed molecular dynamics simulations of water molecules inside a hydrophobic membrane composed of stacked graphene sheets. By decreasing the density of water molecules inside the membrane, we observed that water molecules form a droplet throug...
Membrane proteins change their conformations in response to chemical and physical stimuli and transmit extracellular signals inside cells. Several approaches have been developed for solving the structures of proteins. However, few techniques can moni...
The utilization of oxygen transport membranes enables the production of high-purity hydrogen by the thermal decomposition of water below 1000 °C. This process is based on a chemical potential gradient across the membrane, which is usually achieve...
This study used all-atom molecular dynamics simulations to investigate the structural dynamics of Ves a 1, a phospholipase from Vespa affinis venom, and its interactions within a lipid membrane environment, both alone and in the presence of the inhib...
This research answers the following question: What is the fluid dynamic behavior of a supercritical fluid (SCF) inside a membrane module? At this time, there is very little or no reported information that can provide an answer to this question. The r...
Background: rhodamines are dyes widely used as fluorescent tags in cell imaging, probing of mitochondrial membrane potential, and as P-glycoprotein model substrates. In all these applications, detailed understanding of the interaction between rhodami...
α-Mangostin (MGS) exhibits various pharmacological activities, including antioxidant, anticancer, antibacterial, and anti-inflammatory properties. However, its low water solubility is the major obstacle for its use in pharmaceutical application...
To examine the effects of membrane charge, the electrolyte species and glycosyl on the distribution of negatively charged radical of superoxide anion (·O2−) around the cell membrane, different phospholipid bilayer systems containing &mid...
The advent of the Hydrogen Society created great interest around hydrogen-based energy a decade ago, with several types of vehicles based on hydrogen fuel cells already being produced in the automotive sector. For highly efficient fuel cell systems,...
The membrane gas separation process has gained significant attention using the computational fluid dynamics (CFD) technique. This study considered the CFD method to find gas concentration profiles in a hollow fiber membrane (HFM) module to separate t...
A plethora of membrane proteins are found along the cell surface and on the convoluted labyrinth of membranes surrounding organelles. Since the advent of various structural biology techniques, a sub-population of these proteins has become accessible...
Due to the semi-liquid nature and uneven morphologies of biological membranes, indentation may occur in a range of non-ideal conditions. These conditions are relatively unstudied and may alter the physical characteristics of the process. One of the b...
The emergence of new drug-resistant strains of the tuberculosis pathogen Mycobacterium tuberculosis (Mtb) is a new challenge for modern medicine. Its resistance capacity is closely related to the properties of the outer membrane of the Mtb cell wall,...
Membrane technologies play a role in water treatment, energy conversion, and industrial separation processes; however, their performance is limited by fouling, polarization phenomena, transport inefficiencies, and energy consumption. This study prese...
In photoluminescence spectroscopy experiments, the interaction mode of the polymer membrane Nafion with various amino-acids was studied. The experiments were performed with physiological NaCl solutions prepared in an ordinary water (the deuterium con...
The abuse or misuse of antibiotics has caused the emergence of extensively drug-resistant (XDR) bacteria, rendering most antibiotics ineffective and increasing the mortality rate of patients with bacteremia or sepsis. Antimicrobial peptides (AMPs) ar...
The emergence of multi-drug-resistant tuberculosis strains poses a significant challenge to modern medicine. The development of new antituberculosis drugs is hindered by the low permeability of many active compounds through the extremely strong bacte...
Anaerobic membrane bioreactors (AnMBRs) require biogas recycling to stir the mixed liquid and flush particles away from the membrane surfaces for stable operation. With the fixed gas cycling rate, gas diffuser configuration is an important factor tha...
To overcome the limitations of traditional Reverse Osmosis (RO) desalination, Membrane Distillation (MD) has gained attention as an effective solution for improving the treatment of seawater and RO brine. Despite its potential, the formation of inorg...
Tumor cell migration relies on the integration of extracellular matrix (ECM) remodeling, cell surface signaling regulating cytoskeleton dynamics, and epithelial-to-mesenchymal transition (EMT). Clusterin (CLU), a secreted glycoprotein, is involved in...
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...
Noble gas fission byproducts, such as Kr and Xe, are generated within nuclear power reactors are currently being discharged into the atmosphere. This practice has a major economic drawback because of the high value associated with some of these gases...
Poorly designed devices can cause flow maldistribution, leading to subpar performance during macromolecule separation. Analyzing the fluid flow in intricate membrane channel structures is challenging. In this study, computational fluid dynamics (CFD)...
We previously reported on a novel peptaibol, named Tripleurin XIIc (TPN), an 18-residue long sequence produced by the fungus Trichoderma pleuroti. We elucidated its 3D structure via classical and accelerated molecular dynamics simulation (aMD) method...
Biological treatment of table olive processing wastewater (TOPW) may be problematic due to its high organic and polyphenolic compound content. Biomass acclimatization is a necessary, yet sensitive, stage for efficient TOPW biological treatment. Next-...
Recent experiments in function mechanism study reported that a pH low-insertion peptide (pHLIP) can insert into a zwitterionic palmitoyloleoylphosphatidylcholine (POPC) lipid bilayer at acidic pH while binding to the bilayer surface at basic pH. How...
Physical absorption is a potential technology for economic carbon capture due to its low energy consumption, however, the absorption efficiency of current systems must be improved. In this study, novel hybrid absorption/stripping membrane contactors...
Understanding the energy efficiency of direct contact membrane distillation (DCMD) is important for the widespread application and practical implementation of the process. This study analyzed the available energy, known as exergy, in a DCMD system us...
We provide a high resolution, all-atom, femto-second molecular dynamics (MD) simulation of the passage of K+ ions and H2O molecules through the selectivity filter of the KcsA potassium ion channel, based on first principle physical methods. Our resul...
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