Conformal electronics are distinguished by their unique characteristics, such as the integration of structure and function and their conformability with complex geometries. These features unlock a broad spectrum of applications, including structural...
Conformal design of the island-bridge structure is the key to construct high-performance inorganic stretchable electronics that can be conformally transferred to non-developable surfaces. Former studies in conformal problems of epidermal electronics...
A method using electronic nose to discriminate 10 different species of dendrobium, which is a kind of precious herb with medicinal application, was developed with high efficiency and low cost. A framework named aggregated conformal prediction was app...
Conformal coating is typically composed of polymeric film and is used to protect delicate electronic components such as printed-circuit boards. Without removing conformal coating, it would be difficult to repair these complicated electronics. Methyle...
Chiroptical spectra such as electronic circular dichroism (ECD) are said to be much more sensitive to conformation than their non-chiroptical counterparts, however, it is difficult to demonstrate such a common notion in a clear-cut way. We run DFT an...
An estimate on the reliability of prediction in the applications of electronic nose is essential, which has not been paid enough attention. An algorithm framework called conformal prediction is introduced in this work for discriminating different kin...
Signcryption schemes leveraging chaotic constructions have garnered significant research interest in recent years. These schemes have proffered practical solutions towards addressing the vast security vulnerabilities in Electronic Cash Systems (ECS)....
Cryo electron microscopy (cryo-EM) instrumentation allows obtaining 3D reconstruction of the structure of biomolecular complexes in vitro (purified complexes studied by single particle analysis) and in situ (complexes studied in cells by cryo electro...
Peptoids have emerged as a useful alternative to peptides. However, N-acylated peptoids have occasionally undergone truncation at the terminal peptoid unit under acidic conditions. We previously reported on the mechanistic and electronic aspects of t...
By DFT method with B3LYP, PBE, CAM-B3LYP, and B97D functionals, it was found that the molecule 4-(4-tritylphenoxy)phthalonitrile (TPPN) has four conformers. The geometric structure, vibrational frequencies, electronic characteristics, and thermodynam...
The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSC...
We propose a physical mechanism of conformation-induced proton pumping in mitochondrial Complex I. The structural conformations of this protein are modeled as the motion of a piston having positive charges on both sides. A negatively charged electron...
The molecular structure and conformational and rotational composition of 3,7,9-tris(trifluoromethylsulfonyl)-3,7,9-triazabicyclo[3.3.1]nonane 1 have been investigated by synchronous gas-phase electron diffraction/mass spectrometry GED/MS and theoreti...
Single-particle cryo-electron microscopy (cryo-EM) has been shown to be effective in defining the structure of macromolecules, including protein complexes. Complexes adopt different conformations and compositions to perform their biological functions...
The cellular functions are executed by biological macromolecular complexes in nonequilibrium dynamic processes, which exhibit a vast diversity of conformational states. Solving the conformational continuum of important biomolecular complexes at the a...
Two transition metal complexes were synthesized with Ni(II) and Cu(II) using a tetradentate Schiff-base ligand, (R,R) and (S,S)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine. The stereochemical properties of the ligand and the...
A conformational analysis has been carried out for monoprotonated, unprotonated and deprotonated glycine dimers in the gas phase and an aqueous solution. MP2/6-311++(d,p), B3LYP/6-311++(d,p) and M06/6-311++(d,p) optimizations were performed for more...
As small protein assemblies and even small proteins are becoming more amenable to cryo-Electron Microscopy (EM) structural studies, it is important to consider the complementary dynamic information present in the data. Current computational strategie...
Patterned conformal conductive structures are used to realize flexible electronics for applications such as electronic skin, communication devices, and sensors. Thus, there is a demand for low-cost rapid fabrication techniques for flexible and stretc...
Nanostructures, fabricated by locating molecular building blocks in well-defined positions, for example, on a lattice, are ideal platforms for studying atomic-scale quantum effects. In this context, STM data obtained from self-assembled Bis(phthalocy...
Cancers attributable to human papillomavirus (HPV) place a huge burden on the health of both men and women. The current commercial vaccines are genotype specific and provide little therapeutic benefit to patients with existing HPV infections. Identif...
A newly prepared Cu(II) complex salt, Cu(L1)(H2O)2Br2, where L1 is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms o...
The 20S proteasome, which is composed of layered α and β heptameric rings, is the core complex of the eukaryotic proteasome involved in proteolysis. The α7 subunit is a component of the α ring, and it self-assembles into a homo-tetradecamer consistin...
The circular dichroism (CD) exciton chirality method (ECM) is a very popular approach for assigning the absolute configuration (AC) of natural products, thanks to its immediacy and ease of application. The sign of an exciton couplet (two electronic C...
In this article, a new conceptual biomedical engineering strategy to tackle modern disease challenges, called liquid metal (LM) enabled electrobiology, is proposed. This generalized and simple method is based on the physiological fact that specially...
As alternative herbal medicine gains soar in popularity around the world, it is necessary to apply a fast and convenient means for classifying and evaluating herbal medicines. In this work, an electronic nose system with seven classification algorith...
Lipoquinones are the topic of this review and are a class of hydrophobic lipid molecules with key biological functions that are linked to their structure, properties, and location within a biological membrane. Ubiquinones, plastoquinones, and menaqui...
Vibrational circular dichroism (VCD) enhancement by low-lying electronic states (LLESs) is a fascinating phenomenon, but accounting for it theoretically remains a challenge despite significant research efforts over the past 20 years. In this article,...
Alzheimer’s disease is driven by multiple molecular drivers, including the pathological behavior of two intrinsically disordered proteins, amyloid-β (Aβ) and tau, whose aggregation is regulated by sequence-encoded ensembles and liquid...
Marine algae are a valuable source of polysaccharides. However, the information available on sulfated polysaccharides from microalgae is limited. Navicula sp. is a microalga present in the Sea of Cortez, of which little is known regarding their polys...
High-performance flexible sensors capable of direct integration with biological tissues are essential for personalized health monitoring, assistive rehabilitation, and human–machine interaction. However, conventional devices face significant ch...
Modern design-conscious products have raised the development of advanced electronic fabricating technologies. These widely used industrial technologies show high compatibility for inorganic materials and capacity for mass production. However, the mor...
Identifying the most reactive conformation of a molecule is a central challenge in computational chemistry, particularly when reactivity depends on subtle conformational effects. While most conformation search tools aim to find the lowest-energy stru...
With the aim of determining the best input geometry for DFT calculations of [60]PCBM, the geometry of 24 chemically possible [60]PCBM conformers were optimised and their electronic energies and average bond strains were determined. A DFT analysis of...
Many chronic diseases, including cancer and neurodegeneration, are linked to proteasome dysregulation. Proteasome activity, essential for maintaining proteostasis in a cell, is controlled by the gating mechanism and its underlying conformational tran...
In this work, we report the synthesis of the nido-carborane-substituted ruthenium complexes and the substituent effects of nido-carboranes on the optical properties. Initially, from the optical measurements, it is shown that deep-red phosphorescence...
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivativ...
Detailed study of conformational rearrangements and dynamics of proteins is central to our understanding of their physiological functions and the loss of function. This review outlines the applications of the electron paramagnetic resonance (EPR) tec...
Seventeen drimanes including polygodial (1), isopolygodial (2), drimenol (3) and confertifolin (4) obtained from natural sources and the semi-synthetic derivatives 5–17 obtained from 1–3, were evaluated in vitro for antifungal properties against a un...
In order to settle the issue of equivalence or non-equivalence of the two lone pairsof electrons on oxygen atom in water molecule, a quantum chemical study of the dipolecorrelation of the electronic structure of the molecule as a function of conforma...
The development of dry, ultra-conformable and unperceivable temporary tattoo electrodes (TTEs), based on the ink-jet printing of poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) on top of commercially available temporary tattoo pape...
Hydrogels for load-bearing biomedical applications, such as soft tissue replacement, are required to be tough and biocompatible. In this sense, alginate-methacrylate hydrogels (H-ALGMx) are well known to present modulable levels of elasticity dependi...
A highly reliable reverse-trapezoid-structured polydimethylsiloxane (PDMS) is demonstrated to achieve mechanically enhanced amorphous indium-gallium-zinc oxide (a-IGZO) thin-film-transistors (TFTs) for skin-compatible electronics. Finite element anal...
In the context of localization and sensing within the Internet of Things, new antenna manufacturing technologies, such as antennas printed with conductive inks on thin thermoplastic sheets, allow for seamless integration into plastic objects produced...
Dehydration is known to affect the rate of electron transfer backreaction from the light-induced charge separation state P+QA− to the neutral ground state PQA in photosynthetic bacterial Reaction Centers. On the other hand, a 20 s continuous il...
NADPH–cytochrome P450 reductase (CPR) is an essential redox partner for a wide range of metal-containing proteins, mediating the stepwise transfer of two electrons from nicotinamide adenine dinucleotide phosphate (NADPH) to the redox centers of...
A review is provided here about the thermal effects on optical chirality. To this goal, chiral objects dispersed in an embedding fluid are examined for their magnetoelectric coupling. Thermal effects on several chiral meta-atoms and their ensembles a...
VCD analysis of 16 diastereomeric pairs of NHC precursors containing two isolated chirality centers and different substitution patterns identified VCD transitions characteristic of the chirality center in the imidazolium ring or in the side chain, wh...
The tau protein, a soluble protein associated with microtubules, which is involved in the assembly and stabilization of cytoskeletal elements, was found to form neurofibrillary tangles in different neurodegenerative diseases. Insoluble tau aggregates...
The interaction of simple and ternary Cu(II) complexes of 1,10-phenanthrolines with DNA has been studied extensively because of their various interesting and important functions such as DNA cleavage activity, cytotoxicity towards cancer cells, and DN...
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