The hard problem of consciousness has been a perennially vexing issue for the study of consciousness, particularly in giving a scientific and naturalized account of phenomenal experience. At the heart of the hard problem is an often-overlooked argume...
Antibodies and other new antibody-like formats have emerged as one of the most rapidly growing classes of biotherapeutic proteins. Understanding the structural features that drive antibody function and, consequently, their molecular recognition is cr...
Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the met...
To demonstrate the difference between non-ideal experiments and idealized analytical models, bending vibrations of a frame structure have been analyzed in the context of hands-on teaching in structural dynamics. Both experimental modal analysis and m...
Spatial structure dynamics play a major role in understanding the mechanisms of forest structure and biodiversity formation. Recently, researches on the spatial structure dynamics utilizing multi-period data have been published. However, these studie...
This review will introduce very recent studies using solid-state nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation on the structure and dynamics of spider dragline silks conducted by the author’s research group. Spider dra...
Zika virus (ZIKV)—a member of the Flaviviridae family—is an important human pathogen. Its genome encodes a polyprotein that can be further processed into structural and non-structural proteins. ZIKV protease is an important target for antiviral devel...
22 September 2011
This research focused on the study of structure, and dynamic of families containing one member diagnosed with Alzheimer´s disease. The interest in the changes during the cycle life and the study in the family psychology area have brought about new in...
Dansyl labeling is a widely used approach for enhancing the detection of small molecules by UV spectroscopy and mass spectrometry. It has been successfully applied to identify and quantify a variety of biological and environmental specimens. Despite...
Brugia malayi is a filarial nematode, which causes lymphatic filariasis in humans. In 1995, the disease has been identified by the World Health Organization (WHO) as one of the second leading causes of permanent and long-term disability and thus it i...
In this research, we established a System Dynamics Model named “E&I-SD” to study the development of the energy structure and industrial structure in China from 2000 to 2030 using Vensim Simulation Software based on energy economy theo...
Substance P (SP), the first isolated neuropeptide, belongs to the family of tachykinin peptides and is the natural ligand of neurokinin-1 receptors (NK-1R), also named SP receptors. The undecapeptide activates the receptor after specifically binding...
Forest population structure and dynamics represent core research areas in forest ecology, encompassing multiple components such as quantitative analyses of population changes, age structure, life tables, and species dynamics within specific spatial a...
Sarcoplasmic reticulum Ca2+-ATPase (SERCA) and phospholamban (PLB) are essential components of the cardiac Ca2+ transport machinery. PLB phosphorylation at residue Ser16 (pSer16) enhances SERCA activity in the heart via an unknown structural mechanis...
RNA structural research lags behind that of proteins, preventing a robust understanding of RNA functions. NMR spectroscopy is an apt technique for probing the structures and dynamics of RNA molecules in solution at atomic resolution. Still, RNA analy...
Recent advances in the microfabrication technology have made it possible to control surface properties at micro- and nanoscale levels. Functional surfaces drastically change wettability and condensation processes that are essential for controlling of...
31 August 2016
Endocrine disrupters include a broad spectrum of chemicals such as industrial chemicals, natural estrogens and androgens, synthetic estrogens and androgens. Phytoestrogens are widely present in diet and food supplements; mycoestrogens are frequently...
In this study, we propose a dynamic fractal dimension modeling (DFDM) framework that integrates image analysis, wavelet-based fractal methods, and structural fractal geometry to quantify the evolution of pore complexity. Unlike conventional static fr...
The capital structure appears to be one of the most researched and the most controversial areas in modern corporate finance. Prior literature on determinants of capital structure has concentrated on firm and country level factors by employing static...
We characterize, using molecular dynamics simulations, the structure and mechanical response of a porous glassy system, obtained via arrested phase separation of a model polymer melt. In the absence of external driving, coarsening dynamics, with powe...
The genome of Penicillium chrysogenum Q176 contains a gene coding for the 88-amino-acid (aa)-long glycine- and cysteine-rich P. chrysogenum antifungal protein C (PAFC). After maturation, the secreted antifungal miniprotein (MP) comprises 64 aa and sh...
Magnetic fluids (MF), composed of ferromagnetic nanoparticles, surfactants, and a carrier liquid, exhibit tunable physical properties under external magnetic fields due to the formation of chain-like nanoparticle structures. Using dissipative particl...
Supply networks existing today in many industries can behave as complex adaptive systems making them more difficult to analyze and assess. Being able to fully understand both the complex static and dynamic structures of a complex adaptive supply netw...
Kainoid synthases are key enzymes in the biosynthesis of kainoids. Kainoids, as represented by DA and KA, are a class of naturally occurring non-protein amino acids with strong neurotransmitter activity in the mammalian central nervous system. Marine...
Layered organic superconductors motivate intense investigations because they provide various unexpected issues associated with their low dimensionality and the strong electron correlation. Since layered organic superconductors possess simple Fermi su...
The rising tide of smoking-related diseases has irreparably damaged the health of both young and old people, according to the World Health Organization. This study explores the dynamics of the age-structure smoking model under fractal-fractional (F-F...
As the main allergens in milk, whey proteins are heat-sensitive proteins and are widespread in dairy products and items in which milk proteins are involved as food additives. The present work sought to investigate the effect of heating sterilization...
Structure and nonlinear spectra of the basal surface of ice Ih were investigated by molecular dynamics simulations. At a temperature significantly lower than the melting temperature Tm, the ice structure at the interface is only weakly perturbed by t...
CO2 foam fracturing in tight and shale reservoirs is a revolutionary technique for commercially viable production. Nevertheless, the screening of foaming agents used in CO2 foam fracturing fluid and the understanding of foaming mechanisms have not be...
The multiferroic RFe3(BO3)4 family is characterized by diverse magnetic, magnetoelectric, and magnetoelastic properties, the fundamental aspects of which are essential for modern electronics. The present research, using single-crystal X-ray diffracti...
Environmentally friendly and efficient biodegradation with chitosanase for degrading chitosan to oligosaccharide has been gaining more importance. Here, we studied a chitosanase from Aspergillus fumigatus with potential for production, but does not h...
Nano-aluminum (nAl), characterized by its high combustion enthalpy and enhanced reactivity, serves as a critical component in advanced energetic materials like solid propellants and micro-ignition devices. However, the atomic-scale mechanisms governi...
The electronic structures of the luminescent center ions Cr3+ and Fe3+ in the deep red phosphors LiAl5O8:Cr3+, α-Al2O3:Cr3+, and γ-LiAlO2:Fe3+ were calculated by the DV-Xα method, in which the local distortion induced by the replace...
Fraxinus sogdiana Bunge is a class II key protected plant in China, known as the “living fossil of broad-leaved trees”. It is commonly found in multi-stemmed cespitose forms created by the sprouting of its root systems and stumps. We samp...
HIV-1 integrase (HIV-1 IN) is an enzyme produced by the HIV-1 virus that integrates genetic material of the virus into the DNA of infected human cells. HIV-1 IN acts as a key component of the Retroviral Pre-Integration Complex (PIC). Protein dynamics...
RNA structure and dynamic studies by NMR spectroscopy suffer from chemical shift overlap and line broadening, both of which become worse as RNA size increases. Incorporation of stable isotope labels into RNA has provided several solutions to these li...
In the current work we study, via molecular simulations and experiments, the folding and stability of proteins from the tertiary motif of 4-α-helical bundles, a recurrent motif consisting of four amphipathic α-helices packed in a parallel or antipara...
A combined experimental and molecular dynamic simulation approach was used to examine the structure and interfacial properties of solute-saturated micelles. The properties of dodecylbenzenesulfonate (DBS) micelles were examined in dodecane and benzen...
The “Water-Energy-Food Nexus” is one of the present research hotspots in the field of sustainable development. Water resources are the key factors that limit local human survival and socioeconomic development in arid areas, and the water...
This study aims to understand the mechanical properties of cellulose nanofibers (CNFs), a nano-sized material element of woods or plants. We develop all-atom (AA) molecular dynamics models of cellulose microfibrils (CMFs), which are the smallest cons...
Understanding the molecular structure and water transport behavior in anion-exchange membranes (AEMs) is essential for advancing efficient and cost-effective alkaline fuel cells. In this study, large-scale all-atom molecular dynamics simulations of Q...
Mutually exclusive folding proteins are a class of multidomain proteins in which the host domain remains folded while the guest domain is unfolded, and both domains achieve exchange of their folding status by a mutual exclusive folding (MEF) process....
In this paper, experiments were carried out on (Zr0.5Cu0.4Al0.1)100-xNbx (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al...
Living bodies comprise approximately 55–75% water to maintain homeostasis. However, little is known about the comprehensive differences in in vivo water molecule dynamics (water structure dynamics; WSD) between physiological and pathophysiologi...
SARS-CoV-2 evades immune detection via nsp10-16 methyltransferase-mediated 2′-O-methylation of viral mRNA, making it a key antiviral target. Our study employed structure-based drug discovery—including virtual screening, molecular docking,...
This study investigated the compatibility of lead with distinct crystal planes of Fe with a body-centered cubic (bcc) crystal structure and Ni with a face-centered cubic (fcc) crystal structure using molecular dynamics (MD) simulation. It was found t...
To comprehensively understand the explosion risk in underground energy transportation tunnels, this study employed computational fluid dynamics technology and finite element simulation to numerically analyze the potential impact of an accidental expl...
In this paper, the structure and phase transition temperature of bulk silicate materials are studied by the simulation method (SM) of molecular dynamics (MD). In this research, all samples are prepared on the same nanoscale material model with the at...
The ten-year fishing ban on the Yangtze River aims to restore aquatic biodiversity and rebuild fishery resources. Megalobrama skolkovii, a key species in the basin, was investigated using 2024 data to provide a preliminary assessment of its populatio...
The red fluorescent protein mCherry is one of the most widely used fluorescent proteins in biology. Here, we have changed the chromophore chemistry by converting the thioether group of M66 to a thiol group through mutation to cysteine. The new varian...
of 723