Abstract Molecular dynamics (MD) simulation is an important tool for understanding protein and the thermodynamic properties of proteins. However, due to high computational cost MD simulations, it still challenging explore a wide conformational space. To solve this problem, variety accelerated (aMD) schemes have been proposed over past few decades. The bond‐boost method (BBM) one such aMD schemes, which expedites escape events from energy basins by adding bias potential based on changes in...

Although stem cell factor (SCF) has been shown to play a critical role in hematopoiesis, gametogenesis, and melanogenesis, the function of SCF regulation vascular integrity not studied.We demonstrated that binds activates cKit receptor endothelial cells, thereby increasing internalization endothelial-cadherin enhancing extravasation dyes similar extent as growth factor. SCF-mediated activation cells enhanced phosphorylation nitric oxide (NO) synthase via phosphoinositide 3-kinase/Akt...

A series of (5-arylfuran-2-ylcarbonyl)guanidines was synthesized and evaluated for the NHE-1 inhibitory activity cardiprotective efficacy against ischemia-reperfusion injury. Starting with (5-phenylfuran-2-ylcarbonyl)guanidine 47 a moderate effect on NHE-1, compounds various substituents at phenyl ring were investigated aim to optimize potency. In this study, 2,5-disubstituted appeared have better activities than other analogues, 2-methoxy-5-chlorophenyl compound 85 found as potent inhibitor...

The proposed frequency analysis method is a feasible for understanding DNA nanostructure's vibration characteristics, including both frequencies and mode shapes in atomic detail, adding to the molecular fingerprint provided by conventional Raman spectrum.

The biological function of proteins is closely related to its structural motion. For instance, structurally misfolded do not properly. Although we are able experimentally obtain information on proteins, it still challenging capture their dynamics, such as transition processes. Therefore, need a simulation method predict the pathways protein in order understand and study large functional deformations. Here, present new called normal mode-guided elastic network interpolation (NGENI) that...

Spindle orientation determines the axis of division and is crucial for cell fate, tissue morphogenesis, development an organism. In animal cells, spindle regulated by conserved Gαi–LGN–NuMA complex, which targets force generator dynein–dynactin to cortex. this study, we show that p37/UBXN2B, a cofactor p97 AAA ATPase, regulates in mammalian cells limiting levels cortical NuMA. p37 controls NuMA via phosphatase PP1 its regulatory subunit Repo-Man, but it acts independently Gαi, kinase Aurora...

The pharmacologic profile of SK-1080, a nonpeptide AT1-selective angiotensin-receptor antagonist, was investigated by receptor-binding studies, functional in vitro assays with rabbit and rat aorta, vivo experiments pithed rats. SK-1080 inhibited the specific binding [125I]-[Sar1, Ile8]-angiotensin II to human recombinant AT1 receptor 12-fold greater potency than losartan [median inhibitory concentration (IC50): 1.01 12.3 nM, respectively], but it did not inhibit [125I]-CGP 42112A AT2 (IC50:...

Aquaporins are water-permeable membrane-channel proteins found in biological cell membranes that selectively exclude ions and large molecules have high water permeability, which makes them promising candidates for desalination systems. To effectively apply the properties of aquaporins process, many studies been conducted on aquaporin-lipid membrane systems using phospholipids, main component membranes. Many parametric evaluated permeability such with various aquaporin types lipid...

Carbon nanotubes (CNTs) have been considered a prominent nano-channel in cell membranes because of their ion-conductance and ion-selectivity, offering agents for biomimetic channel platform. Using coarse-grained molecular dynamics simulation, we clarify construction mechanism vertical CNT nano-channels lipid membrane long period, which has difficult to observe previous CNT-lipid interaction simulations. The result shows that both the coating density length affect suitable fabrication...

Recently, the use of composite materials in defense system has grown dramatically. The strength/weight and stiffness/weight ratios structures are normally higher than metals. Woven composites, especially, increasingly considered for a variety applications, because they offer good workability complicated structures. HPW193/RS1222 is one most famous woven composites been used many types Korean military equipment, such as antenna pedestals radar systems. In this study, we predicted elastic...

Molecular dynamics (MD) simulation is an important tool for understanding protein and the thermodynamic properties of proteins. However, due to high computational cost MD simulations, it still challenging explore a wide conformational space. To solve this problem, variety accelerated schemes have been proposed over past few decades. The bond-boost method (BBM) one such schemes, which expedites escape events from energy basins by adding bias potential based on changes in bond length. In...

To identify a non-acylguanidine NHE-1 inhibitor, an acylguanidne group was replaced with imidazole in the potent inhibitors furan or benzothiphene core template, found from our previous studies. We synthesized and biologically evaluated 4-heteroaryl-2-amino-5-methylimidazole derivatives. All those compounds (16-18) represented inhibitory activities, similar to corresponding acylguanidine compounds.

In order to incorporate functionalization into synthesized DNA nanostructures, enhance their production yield, and utilize them in various applications, it is necessary study physical stabilities dynamic characteristics. Although simulation-based analysis used for nanostructures provides important clues explain self-assembly mechanism, structural function, intrinsic characteristics, few studies have focused on the simulation of supramolecular structures due complexity high computational...

A highly efficient thermal rectification applicable to large panels still needs be developed. Here, we experimentally achieve a high efficiency of 33% by carefully engineering elastic modulus asymmetry in centimeter-scale bilayered silver-graphene oxide sponge. The conduction primarily occurs the out-of-plane direction, and forward heat flow direction is from hard silver soft graphene oxide. Surprisingly, reversed when layer formed on harder polystyrene foam. always side softer side,...

Large-scale conformational changes are essential for proteins to function properly. Given that these transition events rarely occur, however, it is challenging comprehend their underlying mechanisms through experimental and theoretical approaches. In this study, we propose a new computational methodology called internal coordinate normal mode-guided elastic network interpolation (ICONGENI) predict pathways in proteins. Its basic approach sample intermediate conformations by interpolating the...

A foldback intercoil (FBI) DNA nanostructure has important biological functions that are closely related to specific life phenomena, and it a geometrically unique four-stranded configuration consists of two folded-back antiparallel double helixes intertwining in the major groove by sharing same helix axis. However, geometrical complexity its unusual FBI prohibited vitro formation from direct contact between B-form duplexes. Although several efforts have been made investigate functionalities...

Polymyxin B is widely used antibiotic in the clinic for resistant Gram-negative infections. In addition, polymyxin B-immobilized hemoperfusion cartridge has been endotoxin removal therapy patients with septic shock. The aim of this study was to investigate anti-fibrotic and anti-cellular hypertrophic effects B, further explore its possible mechanism. (3, 10 μM) significantly inhibited stress fiber formation induced by angiotensin II (Ang II) rat heart-derived H9c2 cells. Furthermore, (1 -...