DNA-binding proteins play an important role in gene regulation and cellular function. The transcription factors MarA and Rob are two homologous members of the AraC/XylS family that regulate multidrug resistance. They share a common DNA-binding domain, and Rob possesses an additional C-terminal domain that permits binding of low-molecular weight effectors. Both proteins possess two helix-turn-helix

Coordination cages encapsulate a wide variety of guests in the solution state. This ability renders them useful for applications such as catalysis and the sequestration of precious materials. Here we report a simple and general method for the immobilisation of coordination cages on alumina. Cage loadings were quantified via adsorption isotherms and guest displacement assays demonstrated that the adsorbed

Amyloid-like peptide nanofibrils (PNFs) are abundant in nature providing rich bioactivities and playing both functional and pathological roles. The structural features responsible for their unique bioactivities are, however, still elusive. Supramolecular nanostructures are notoriously challenging to optimize, as sequence changes affect self-assembly, fibril morphologies and biorecognition. Herein,

Synthesis, characterization, and use of an amidoalane precursor for the deposition of high-quality and low-impurity aluminum nitride films by atomic layer deposition. This study highlights the importance of smart precursor design in order to deposit high-quality thin films at low cost and high efficiency.

Coherent excitation of a molecular ensemble coupled to a common radiation mode can lead to the collective emission of radiation known as superradiance. This collective emission only occurs if there is an entanglement between the molecules in their ground and excited state and can therefore serve as a macroscopic measure of coherence in the ensemble. Reported here are wave packet propagations for various

Targeted Covalent Inhibitors bind to their targets both covalent and non-covalent modes, providing exceptionally high affinity and selectivity. These inhibitors have been effectively employed as inhibitors of protein kinases, with Taunton and coworkers (Nat. Chem. Biol. 2015, 11 (7), 525–531) reporting a notable example of a TCI with a cyanoacrylamide warhead that forms a covalent thioether linkage

We show that the ionic and electronic conductivity of a wide range of p-type and n-type conducting polymer thin films can be reliably measured as a function of electrochemical doping in relevant battery electrolytes by impedance spectroscopy on interdigitated electrodes by combining two separate electrode geometries. The results demonstrate the broad applicability of the methodology for gaining insights

Nowadays quantum chemical calculations are widely used to generate extensive datasets for machine learning applications, however, generally these sets only include information on equilibrium structures and some close conformers. Exploration of potential energy surface provides an important information on ground and transition states, but analysis of such data is complicated due to the number of possible

The use of interfacial layers to stabilize the lithium surface is a popular research direction for improving the morphology of deposited lithium and suppressing lithium dendrite formation. This work considers a different approach to controlling dendrite formation where lithium is plated underneath an interfacial coating. In the present research, a Li-Sn intermetallic was chosen as a model system due

Barriers to the ready adoption of biocatalysis into asymmetric synthesis for early stage medicinal chemistry are addressed, using ketone reduction by alcohol dehydrogenase as a model reaction. An efficient substrate screening approach is used to show the wide substrate scope of commercial alcohol dehydrogenase enzymes, with a high tolerance to chemical groups employed in drug discovery (heterocycle

Cu/Zeolites catalyze selective catalytic reduction of nitric oxide with ammonia. Although the progress has been made in understanding the rate-limiting step of reaction which is reoxidation of Cu(I)(NH3)2 with oxygen to restore the catalytically active Cu(II) site, the exact NO reduction chemistry remained unknown. Herein, we show that nitrosyl ions NO+ in the zeolitic micropores are the true active

In spite of the enormous promise that polymeric carbon nitride (PCN) materials hold for photoelectrochemical (PEC) applications, the fabrication of highly stable and photoactive PCN photoelectrodes has been a largely elusive goal to date. Here we tackle this challenge by devising, for the first time, a sol–gel approach that enables facile preparation of photoanodes based on poly(heptazine imide) (PHI)

Novel methyl and methoxy tri, tetra, penta ring-substituted isobutyl phenylcyanoacrylates, RPhCH=C(CN)CO2CH2CH(CH3)2 , where R is 2,4,5-trimethyl, 2,4,6-trimethyl, 2,3,5,6-tetramethyl, pentamethyl, 2,3-dimethyl-4-methoxy, 2,5-dimethyl-4-methoxy, 2,4-dimethoxy-3-methyl, 2,4-dimethoxy-6-methyl were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-substituted benzaldehydes and

CapiPy is a user-friendly application for protein model creation and subsequent analysis with special focus on its ease of use and result interpretation to help in protein immobilization. More information can be found in https://github.com/drou0302/CapiPy.

The Open Polarimeter (“Opol”) is a phase-based, high-resolution laser polarimeter formed from a small number of inexpensive optomechanical parts. The complete instrument can be assembled from scratch in two days for less than US$250, using only a 3D-printer and a benchtop milling machine. However despite its low cost Opol achieves a high accuracy of a few millidegrees, comparable to far costlier commercial

Disclosed in this communication is a thorough study on the dearomative addition of organomagnesium nucleophiles to N-alkyl pyridinium electrophiles. The regiochemical outcomes have observable and predictable trends associated with the substituent patterns on the pyridinium electrophile. Often, the substituent effects can be either additive, giving high selectivities, or ablative, giving competing outcomes

Conducting polymers are versatile semiconductors whose applications cover a wide range of devices. Their versatility is due, in addition to other factors, to properties that can be easily modulated according to the intended application. It is therefore important to study and map the electronic structure of these materials to allow for a better correlation between structure and properties. Electrochemical

The analytical performance of the microarray technique in screening the affinity and reactivity of several probes towards a specific target, is highly affected by the coupling chemistry adopted to bind probes to the surface. However, the surface functionality limits the biomolecules that can be attached to the surface to a single type of molecule (DNA, protein, or peptide), thus forcing the execution

Protecting groups are key in the synthesis of complex molecules such as carbohydrates to distinguish functional groups of similar reactivity. The harsh conditions required to cleave stable benzyl ether protective groups are not compatible with many other protective and functional groups. The mild, visible light-mediated debenzylation disclosed here renders benzyl ethers orthogonal protective groups

Na-ion batteries are promising devices for smart grids and electric vehicles due to cost effectiveness arising from the overall abundance of sodium (Na) and its even geographical distribution. Among other factors, the energy density of Na-ion batteries is limited by the positive electrode chemistry. NaSICON-based positive electrode materials are known for their wide range of electrochemical potentials

Proposed SARS-CoV-2 surveillance tool using a mobile app for non-invasive monitoring of humans and animals. Engineering a biomedical device as a low-cost, non-invasive, detection, and diagnostic platform for surveillance of infections in humans, and animals. The system embraces the IoT “digital by design” metaphor by incorporating elements of connectivity, data sharing and (secure) information arbitrage

COVID19 has spread all over the globe with ARDS as the most grave complicating factor in its mortality and morbidity. As there is not an effective anti-viral drug or an imminent vaccine against this virus we proposed a novel insight about cytokine storm-indiced ARDS in this disease and conducted an in silico study according to the pathophysiology of cytokine storm. We found that losartan and imatinib

We report the successful electrochemical intercalation of F-ions into a densely packed perovskite oxide from a liquid electrolyte at room temperature. Using galvanostatic oxidation and electrochemical impedance spectroscopy coupled with operando X-ray diffraction, we show that roughly 0.5 equivalents of F-ions can be inserted onto the vacant A-site of the perovskite ReO3. Density functional theory

The design and fabrication of Si-based multi-functional nanomaterials for biological and biomedical applications is an active area of research. The potential benefits of using Si-based nanomaterials are not only due to their size/surface-dependent optical responses but also the high biocompatibility and low-toxicity of silicon itself. Combining these characteristics with the magnetic properties of

We compute the electronic structure and optical excitation energies of metal-free and transition metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functionaltheory with optimally-tuned range-separated hybrid functionals (OT-RSH).We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experimentsas well as optical band gaps within

Pupils' intuitive knowledge can lead them to verify multiplication by means of division. Based on this analogy, this study introduces the basic reverse verification concept to verify retrosynthesis through forward reaction. In this work, we present a "combined" model approach for retrosynthetic reaction prediction, where the first model is applied to retrosynthesis, and the second model, which is a

We present a joint theoretical-experimental study of CO coverage on Au under both gas phase and electrochemical conditions. By analyzing temperature programmed desorption (TPD) spectra on (211) and (310) surface facets, we show that, under atmospheric CO pressure, the steps of both facets adsorb up to 0.7 ML coverage of *CO, while the terraces have close to zero coverage. We show this result to be

Solvent induced enantioselectivity reversal is a rarely reported phenomenon in porous homochiral materials. Similar behaviour has been studied in chiral HPLC, where minor mobile phase modifications can induce elution order reversal. We report the first instance of solvent-induced enantioselectivity reversal for homochiral MOF ZnBLD, highlighting the complex enantioselectivity behaviour

A user-friendly approach to sidestep the venerable Grignard addition to unactivated ketones to access tertiary alcohols by reversing the polarity of the disconnection. In this work a ketone instead acts as a nucleophile when adding to simple unactivated olefins to accomplish the same overall transformation. The scope of this coupling is broad as enabled using an electrochemical approach and the reaction

The formation of a solid electrolyte interphase (SEI) at the electrode/electrolyte interface substantially affects the stability and lifetime of lithium-ion batteries (LIBs). One of the methods to improve the lifetime of LIBs is by the inclusion of additive molecules to stabilize the SEI. To understand the effect of additive molecules on the initial stage of SEI formation, we compare the decomposition

Electrochemically-mediated Photoredox Catalysis emerged as a powerful synthetic technique in recent years, overcoming fundamental limitations of electrochemistry and photoredox catalysis in the single electron transfer activation of small organic molecules. However, the mechanism of how photoexcited radical ion species with ultrashort (picosecond-order) lifetimes could ever undergo productive photochemistry

The central promise of nanoparticle-based materials is that cooperative properties may emerge, when individual quantum dots are positioned on a periodic lattice. Yet, there are only few papers in literature reporting about such effects. Nevertheless, it is clear that the symmetry of the superlattice is decisive for the desired emergent phenomena. An interesting question is, how the symmetry of the

Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations. However, differences in how long-range non-bonded interactions are calculated in molecular dynamics engines and in the current implementation of GIST have prevented precise comparisons between free energies

Ultralong organic room-temperature phosphorescence (RTP) materials have attracted great attention recently due to its diverse application potentials. Several ultralong organic RTP materials mimicking the host-guest architecture of inorganic systems have been exploited successfully. However, complicated synthesis and high expenditure are still inevitable in these cases. Herein, we develop a series of

A deeper understanding of the relationships among composition‒structure‒transport properties in inorganic solid ionic conductors is of paramount importance to develop highly conductive phases for future employment in solid‒state Li‒ion battery applications. In order to shed light on the mechanisms that regulate these relationships, in this work we perform a “two-dimensional” substitution series in

Organosilanes contain hydrocarbon-like backbones, allowing them to react with silicone-based agents in the presence of a catalyst and polymerize into membranes with tunable transport and mechanical properties. Owing to their high hydrophobicity, Poly(dimethylsiloxane) (PDMS) membranes, and more particularly, Sylgard® 184, have been used for applications including drug delivery, gas separation, and

The chemisorption of species from supporting electrolytes on electrode surfaces is ubiquitous in electrochemical systems and affects the dynamics and mechanism of various electrochemical reactions. The understanding of chemical structure and property of the resulting electrical double layer is vital but limited. In this work, we operando probed the electrochemical interface between a gold electrode

Pomegranate peel balls were evaluated as bioadsorbents for removal of Methylene Blue (MB) dye, a model pollutant, from aqueous solutions. Adsorption levels off at 15.8 mg/g and the agrowaste-derived adsorbent can be recycled at least three times. The work conclusively shows that in countries where pomegranate is available, the waste generated by the fruit peel could be considered for future water filtration

The prelude to the origin of cellular life on Earth would have involved a fundamental step, that of protocell formation. This involves the coming together of two crucial processes; abiotic synthesis of informational and catalytic polymers, and the assembly of membrane compartments. Mutual interactions between these processes would have likely affected the emergence and early stages of protocell evolution

By using Rh-H catalysis, we couple α-nitroesters and alkynes to prepare α-amino acid surrogates. This atom-economical strategy generates two contiguous stereocenters, with high enantio- and diastereocontrol. In this transformation, the alkyne undergoes isomerization to generate a Rh(III)-π-allyl electrophile, which is trapped by an α-nitroester nucleophile. A subsequent reduction with In powder transforms

The tyrosine kinase MET (hepatocyte growth factor receptor) is abnormally activated in a wide range of cancers and is often correlated with a poor prognosis. Precision medicine with positron emission tomography (PET) can potentially aid in the assessment of tumor biochemistry and heterogeneity, which can prompt the selection of the most effective therapeutic regimes. The selective MET inhibitor PF04217903

Chiral alkyl amines are omnipresent as bio-active molecules and synthetic intermediates. Catalytic and enantioselective synthesis of alkyl amines from readily accessible precursors is challenging. Here we develop a nickel-catalyzed hydroalkylation method to assemble a wide range of chiral alkyl amines from enamides and alkyl halides in high regio- and enantioselectivity. The method works for both non-activated

The exposome has been recognized as an important dimension in understanding human disease and complementing the genome but remains largely uncharacterized. We analyzed 295 matched maternal and cord blood samples using non-targeted high-resolution mass spectrometry and characterized exposome features. We compared the chemical enrichment of the maternal and cord blood samples using a similarity network

The development of new synthetic biology circuits for biotechnology and medicine requires deeper mechanistic insight on allosteric transcription factors (aTFs). Here we studied the aTF UxuR in the free form and bound to the inducer D-fructuronate or the analog D-glucuronate. We employed molecular dynamics simulations, principal component analysis and electrostatic potential surface calculations. We

Free energy perturbation (FEP) has become widely used in drug discovery programs for binding affinity prediction between candidate compounds and their biological targets. Simultaneously limitations of FEP applications also exist, including but not limited to, the high cost, long waiting time, limited scalability and application scenarios. To overcome these problems, we have developed a scalable cloud

Colloidal synthesis of alloyed multimetallic nanocrystals with precise composition control remains a challenge and a critical missing link in theory-driven rational design of functional nanomaterials. Liquid phase transmission electron microscopy (LP-TEM) enables directly visualizing nanocrystal formation mechanisms that can inform discovery of design rules for colloidal multimetallic nanocrystal synthesis

Semiconducting single wall carbon nanotubes (SWCNTs) fluoresce in the near infrared (NIR) and the emission wavelength depends on their chirality (n,m). Interactions with the environment affect the fluorescence and can be tailored by functionalizing SWCNTs with biopolymers such as DNA, which is the basis for fluorescent biosensors. So far, such biosensors were mainly assembled from mixtures of SWCNT

Transfer entropy methods provide an approach to understanding asymmetric information flow in coupled systems, with particular application to understanding allosteric interactions in biomolecular systems. Transfer entropy analysis holds the potential to reveal pathways or networks of residues that are coupled in their information flow and thus give new insights into folding and binding dynamics. Most

We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy sampling provided by quasi-random sequences with basin hopping's efficiency at locating

Selective carbon–carbon (C–C) bond formation in chemical synthesis generally requires pre-functionalized building blocks. However, the requisite pre-functionalization steps undermine the efficiency of multi-step synthetic sequences, which is particularly problematic in large-scale applications, such as in the commercial production of pharmaceuticals. Herein, we describe a selective and catalytic method

Compartments can improve the efficiency of cascade reactions through retainment of ephemeral intermediates by minimizing competing elimination pathways. Numerous examples of compartments exist in biocatalysis, one such example being oxygen sensitive nitrogenases in microbes, where the enzyme is spatially located in an anaerobic domain to prevent deactivation. Recently, extensive efforts have been devoted

Two-dimensional (2D) benzoxazole-linked covalent organic frameworks (COFs) provide an opportunity to incorporate the strength and modulus of corresponding 1D rigid-rod polymers into multiple directions by extending covalent bonding into two dimensions while simultaneously reducing density. Thus far, this potential has been elusive because of the challenge of producing high-quality COF films, particularly

Natural products have an important role in several human activities, most notably as sources of new drugs. In recent years, massive sequencing and annotation of bacterial genomes has revealed an unexpectedly large number of secondary metabolite biosynthetic gene clusters whose products are yet to be discovered. For example, cyanobacterial genomes contain a large number of gene clusters that likely

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected millions of people across the globe and created not only a health emergency but also a financial crisis. This virus attacks on the angiotensin-converting enzyme 2 (ACE2) receptor situated on the surface of the host cell membrane. The spike protein of the virus binds to this receptor which is a critical step of infection.

Herein we present arabinoxylan (AX)-based thermoplastics obtained by ring opening oxidation and subsequent reduction (dA-AX) combined with hydrophobization with three different glycidyl ethers [n-butyl (BuGE), isopropyl (iPrGE) and 2-ethylhexyl (EtHGE) glycidyl ether]. We also present the relationship of structural composition, thermal processing and thermomechanical properties. The BuGE and iPrGE

Herein, we report a mild and general nickel-catalysed asymmetric reductive alkylation to effectively convert enamines—a class of important yet underexploited feedstock chemicals—into drug-like α-branched chiral amines and derivatives. This reaction involves the regio- and stereoselective hydrometallation of an enamine to generate a catalytic amount of enantioenriched alkylnickel intermediate, followed

Abstracts: A convenient, and efficient method for Transcarbamation and conversion ofbenzyl carbamates to amide using potassium carbonate in alcohols under heating conditionis described.

Ask what an equilibrium can do for you:Hydrolysis of pentose-1-phosphates leads to an apparent increase of the equilibrium conversion in nucleoside phosphorolysis reactions. This information can be leveraged via equilibrium thermodynamics to determine the hydrolysis kinetics of in situ generated sugar phosphates, which are known to be elusive and difficult to quantify.

Presenting a benchmark study on calculating X-ray absorption spectra, named XABOOM (X-ray absorptionbenchmark of organic molecules), comparing the performance for considering 1s → π ∗ transitions using ADC, CC, TDDFT, and TP-DFT. Molecular structures and spectroscopic data is provided.

The catalytic mechanism of H2 conversion by [NiFe]-hydrogenase is subject of extensive research. Apart from at least four reaction intermediates of H2/H+ cycling, there is also a number of resting states, which are formed under oxidizing conditions. While not directly involved in the catalytic cycle, knowledge of their molecular structure and reactivity is important, because these states usually accumulate