In this paper L-Proline-based Chiral Deep Eutectic Solvents (CDESs) were prepared and used as green and organocatalytic reaction media in a probe asymmetric Michael addition; in this reaction the L-Proline acts as solvent component as well as chiral organocatalyst. The results were analysed with NMR studies taking in account the availability of the L-Proline considering the strength of the association

Coronavirus-2 Main protease (SARS-CoV-2 Mpro), one of the most vital enzymes of the new coronavirus-2 (SARS-CoV-2) and a crucial target for drug discovery, has been battered with numerous types of drugs/inhibitors. Regrettably, till date there is no any potential drugs or effective inhibitors available to combat its action. Based on the reports of HIV-protease inhibitors can be applied against the

Comparing multiple label-free shotgun proteomics datasets requires various data processing and formatting steps, including peptide-spectrum matching, protein inference, and quantification. Finally, the compilation of results files into a format that allows for downstream analyses. ProtyQuant performs protein inference and quantification calculations, and combines the results of individual datasets

Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs all over the world. However, fundamental electrochemical investigations remain scarce. In particular, electrochemistry is among the fields for which the gap between theory and experiment is the largest. From the

Aiming at advancing protocols for safer, environmentally sensible peptide synthesis we report our findings with regards to the occurrence of hydrogen cyanide (HCN, prussic acid) in amide bond forming reactions mediated by diisopropylcarbodiimide (DIC) and ethyl (hydroxyimino)cyanoacetate (Oxyma). We have determined that HCN is always formed in amide bond forming reactions on solid support in N,N-dimethylformamide

The coronavirus catastrophe (COVID-19) caused by a novel strain of coronavirus (SARS-CoV-2) has turned the world upside down at an unprecedented level and has been declared as a pandemic by World Health Organization (WHO). It has resulted huge number of fatalities and infections due to the severe lower respiratory tract sickness in the infected people. Research across the world is in progress to identify

High signal-to-noise optical voltage indicators will enable simultaneous interrogation of membrane potential in large ensembles of neurons. However, design principles for voltage sensors with high sensitivity and brightness remain elusive, limiting the applicability of voltage imaging. In this paper, we use molecular dynamics (MD) simulations and density functional theory (DFT) calculations to guide

Nanoparticles of metal-organic frameworks (nanoMOFs) boast superior properties compared to their bulk analogs, yet little is known about how common synthetic parameters dictate particle sizes. Here, we provide experimental evidence for the “seesaw” model of nanoMOF growth. Solution acidity, ligand excess, and reactant concentrations are decoupled and shown to form the key independent determinants of

Atomic force microscopy-infrared microscopy (AFM-IR) provides a route to bypass Abbe’s diffraction limit through photothermal detections of infrared absorption. With the combination of total internal reflection, AFM-IR can operate in the aqueous phase. However, AFM-IR in contact mode suffers from surface damage from the lateral shear force between the tip and sample, and can only achieve 20~25-nm spatial

Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods

High-strength macroporous monoliths can be obtained by simply mixing boehmite nanofiber aqueous acetate dispersions with methyltrimethoxysilane. On the boehmite nanofiber-polymethylsilsesquioxane monoliths, we can fabricate structures smaller than a millimeter in size by computer numerical control (CNC) milling, resulting in a machined surface that is superhydrophobic and biocompatible. Using this

Synthetic or natural-derived cell penetrating peptides (CPPs) are vastly investigated as tools for the intracellular delivery of membrane-impermeable molecules. As viruses are obligate intracellular parasites, viral originated CPPs have been considered as suitable shuttling vectors for cargo transportation. A total of 310 CPPs were identified in the proteome of SARS-CoV-2. SCV2-CPPs span the regions

Inherently fluorescent polymers are of interest in materials and medicine. We report a ring-opening metathesis polymerisation (ROMP) platform for creation of amphiphilic block copolymers in which one block is formed from rhodamine B-containing monomers. The polymers self-assemble into well-defined micelles which are able to sequester molecular dyes and further interact with them by energy transfer

Here an analytical solution of Fick’s 2nd law is used to predict the diffusion and the stochastic adsorption of single diluted solute molecules on flat and patterned surfaces. The equations are then compared to the results of several numerical Monte Carlo simulations using a random walk model. The 1D diffusion simulations clarify that the dependence of the solute-surface collision rate on the observation-time

We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dynamics simulations. Unlike conventional surfactants, the molecule under study proposed in a recent experiment (M. Facchin et al., RSC Adv. 2017, 7, 15337–15341) is formed by a rigid and compact hydrophobic adamantane moiety

The novel coronavirus (SARS-CoV-2) has infected over 850,000 people and caused more than 42000 deaths worldwide as of April 1st, 2020. As the disease is spreading rapidly all over the world, it is urgent to find effective drugs to treat the virus. The main protease (Mpro) of SARS-CoV-2 is one of the potential drug targets. In this work, we used rigorous computational methods, including molecular docking

Pincer-ligated iridium complexes of the form [Ir(R4PCP)L] (R4PCP = κ3-C6H3-2,6-(XPR2)2; X = CH2, O; R = tBu, iPr)have previously been shown competent for acceptorless alkane dehydrogenation when supported on silica. It was observed by post-catalysis solid-state NMR that silica-tethered [Ir(C2H4)(≡SiO-tBu4POCOP)](3-C2H4) was converted fully to [Ir(CO)(≡SiO-tBu4POCOP)] (3-CO) at 300 °C. In this work

Single-Molecule Magnets have potential applications in several nano-technology applications including in high-dense information storage devices and realization of this potential application lies in enhancing the barrier height for magnetization reversal (Ueff). Recent literature examples suggest that the maximum values that one can obtain using a ligand field are already accomplished. Here we have

The recent outbreak of COVID-19 caused by SARS-CoV-2 led to a race in finding a cure. Different drug targets were recognized, but in most cases the main target has been identified in the virus spike protein because it is crucial for the virus to gain entry into human cells. The virus spike protein undergoes large dynamic changes in order to bind to the entry point in human cells, which is a surface

Plastic particles have been found almost everywhere in the environment, in oceans, terrestrial water bodies, sediments and air. The extend of this unwanted contamination is difficult to fully capture. Existing quantification methods focus on the detection of millimeter to micrometer sized plastic particles, while plastic breakdown processes continue to smaller, nanometer sized, particles. For these

Honeycomb layered oxides are a novel class of nanostructured materials comprising alkali or alkaline earth metals intercalated into transition metal slabs. The intricate honeycomb architecture and layered framework endows this family of oxides with a tessellation of features such as exquisite electrochemistry, unique topology and fascinating electromagnetic phenomena. Despite having innumerable functionalities

Metastable-state photoacids (mPAHs) are chemical species whose photo-activated state is long-lived enough to allow for proton diffusion. Liao’s photoacid (1) represents the archetype of mPAHs, and is being widely used on account of its unique capability to change the acidity of aqueous solutions reversibly. The behavior of 1 in water, however, still remains poorly understood. Herein, we provide in-dept

This paper presents results from a case study on IAQ in a residence where the occupants complained about health problems during a few years’ time including infants after they changed the flooring to a new parquet flooring in both the floors. During the last years the health conditions of the children became very bad resulting into several emergency visits to the hospital. This study presents measured

Coronavirus disease 2019 (COVID-19) is a pandemic infectious disease caused by novel Severe Acute Respiratory Syndrome coronavirus-2 (SARS CoV-2). The SARS CoV-2 is transmitted more rapidly and readily than SARS CoV. Both, SARS CoV and SARS CoV-2 via their glycosylated spike proteins recognize the human angiotensin converting enzyme-2 (ACE-2) receptor. We generated multiple sequence alignments and

Sunlight is a renewable energy source that can be stored in chemical bonds using photochemical reactions. The synthesis of exotic and strained molecules is especially attractive with photochemical techniques because of the associated efficient and mild reaction conditions. We have used complete active space self-consistent field (CASSCF) calculations with an (8,7) active space and the ANO-S-VDZP basis

Enantiodivergence is an important concept in asymmetric catalysis that enables access to both enantiomers of a product relying on the same chiral source. This strategy is particularly appealing as an alternate approach when only one enantiomer of the required chiral ligand is readily accessible but both enantiomers of the product are desired. Despite their potential significance, general catalytic

Abstract: Objective: To explore the target of anti-knee osteoarthritis (KOA) in the effective chemical compounds of piper longum L based on network pharmacological methods. Methods: The active chemical compounds of piper longum L were collected employing database retrieval on TCMSP, TCM-PTD, and literature mining. The Swiss Target Prediction service predicts the targets of active chemical compounds

Activation and reduction of N2 has been a major challenge to chemists and the focus since now has mostly been on the synthesis of NH3. Alternatively, reduction of N2 to hydrazine is desirable as hydrazine is an excellent energy vector which can release the stored energy very conveniently without the need for catalysts. Till date only one molecular catalyst is reported to be able to reduce N2 to hydrazine

It was evaluated for the adsorption behavior and the underlying kinetics of magnesium sorption on Titian yellow (TY) supported on thiourea-formaldehyde resin (TF). The results of analyzing sorption behavior showed that the sorption environment had different effects on the sorption of Mg(II) ions. It could be found that pH had the best sorption effect on Mg(II) ions, The maximum adsorption capacity

Carbon-based material has been regarded as one of the most promising electrode materials for Potassium-ion batteries (PIBs). However, the battery performance based on reported porous carbon electrodes is still unsatisfactory, while the in-depth K-ion storage mechanism remains relatively ambiguous. Herein, we propose a facile “in situ template bubbling” method for synthesizing interlayer tuned hierarchically

Background: The coronavirus disease 2019 (COVID-19) was caused havoc throughout the world by creating widespread mortality and morbidity. The presence of RNA binding domain in the nucleocapsid (N) protein of SARS-CoV-2 is a potential drug target, serving multiple critical functions during the viral life cycle, especially the viral replication. The unavailability of vaccines and proper antiviral drugs

The growing hydrogen-economy requires accelerating the hydrogen evolution reaction. The water dissociation step (Volmer step) has been proposed as a main kinetic limitation, but the mechanisms at play in the electrochemical double-layer are poorly understood. This is due to the ambivalent role of water: it acts both as a reactant and as a solvent. Here we propose to confine water inside an organic

We describe a material that allows for high spatial resolution pH mapping through tissue using X-ray excited luminescence chemical imaging (XELCI). This is especially useful for detecting implant associated infection and elucidating how the local biochemical environment changes during infection and treatment. To acquire one pixel in the image, a focused X-ray beam irradiates a small region of scintillators

We for the first time shown that transition between (R) and (S) stereoisomers via a planar transition state or an intermediate structure without having to break a bond is possible. Rigorous theoretical calculations have been used to study this novel phenomenon and to characterize the energetic, structure, dynamic and kinetic properties.

The discovery of the conductivity of polyacetylene ignited the field of organic electronic materials. Functionalizing polyacetylenes with electron withdrawing groups (e.g., fluorine), has theoretically been shown to increase the air-stability of PAs and open new avenues in organic electronics. Burns and coworkers recently reported a novel synthetic route to fluorinated polyacetylenes which utilizes

The design of new chiral materials usually requires stereoselective organic synthesis to create molecules with chiral centers. Less commonly, achiral molecules can self-assemble into chiral materials, despite the absence of intrinsic molecular chirality. Here, we demonstrate the assembly of high-symmetry molecules into a chiral van der Waals structure by synthesizing crystals of C60(SnI4)2 from icosahedral

TThe structures of long-chain alkanethiols (C18H37SH) chemisorbed on an Au(111) single crystal were investigated using reflection high-energy electron diffraction (RHEED). The primary (√3x√3)R30° structure observed as a major species in the as-deposited films contains gold adatoms below the sulfur headgroups. Between the small ordered domains with the alkyl chains tilting toward six directions are

Supported MOx (M= Mo, V) on mixed CeO2-TiO2 were investigated for the oxidative dehydrogenation of ethane (ODHE) using CO2 as a mild oxidant. Raman spectroscopic characterization of the synthesized catalysts under dehydrated conditions suggest that surface MoOx species prefer to anchor on the crystalline domains of TiO2. Upon increasing the amount of CeO2 in the mixed oxide support, an intense and

The prediction of host-guest binding affinities with computational modelling is still a challenging task. In the 7th statistical assessment of the modeling of proteins and ligands (SAMPL) challenge, a new host named TrimerTrip is synthesized and the thermodynamic parameters of 16 structurally diverse guests binding to the host are characterized. The challenge provides only structures of the host and

Organic structure-directing agents (OSDAs) are often employed for synthesis of zeolites with desired frameworks. A priori prediction of such OSDAs has mainly relied on the interaction energies between OSDAs and zeolite frameworks, without cost considerations. For practical purposes, the cost of OSDAs becomes a critical issue. Therefore, the development of a computational de novo prediction methodology

Channelrhodopsins are photosensitive proteins that trigger flagella motion in single cell algae and have been successfully utilized in optogenetic applications. In optogenetics light is used to activate neural cells in living organisms, which can be achieved by exploiting the ion channel signaling of channelrhodopsins. Tailoring channelrhodopsins for such applications includes the tuning of the absorption

Here, we analyze the structural features of a ligand binding domain (LBD) in COVID-19 main protease (MP) followed by the interactions between the inhibitor N3 and MP-LBD residues through the molecular dynamics simulations. The time based changes in physical parameters that includes root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (RG), dihedral distributions

Existing deep learning models applied to reaction prediction in organic chemistry are able to reach extremely high levels of accuracy (> 90% for NLP- based ones1). With no chemical knowledge embedded than the information learnt from reaction data, the quality of the data sets plays a crucial role in the performance of the prediction models. While human curation is prohibitively expensive, the need

Supramolecular aggregates of synthetic dye molecules offer great perspectives to prepare biomimetic functional materials for light-harvesting and energy transport. The design is complicated by the fact that structure-property relationships are hard to establish, because the molecular packing results from a delicate balance of interactions and the excitonic properties that dictate the optics and excited

Secondary and tertiary alkylamines are privileged substance classes which are often found in pharmaceuticals and other biologically active small molecules. Herein, we report their direct synthesis from alkenes through an aminative difunctionalization reaction enabled by iron catalysis. A family of nine novel hydroxylamine-derived aminating reagents was designed for the installation of several medicinally

Here, we reported nicotinamide (NIC), a long-known vitamin, was revealed in fact to be a highly polymorphic compound with nine solved single-crystal structures by performing melt crystallization. A CSP calculation successfully identified all six Z’ = 1 and 2 experimental structures. Melt crystallization has turned out to be an efficient tool for exploring polymorphic landscape, especially in regions

Outdoor and indoor air pollution is a global environmental concern in modern society. Although many policies and regulations on air quality have been promulgated worldwide over the past decades, airborne pollution still negatively affects health and therefore the life-style of human beings. One of the strategies to challenge this problem might be reducing the amount of airborne pollutant by mineralising

Sodium is the most abundant alkali metal on Earth. Despite being an attractive choice for sustainable synthesis, organosodium compounds are rarely used in organic synthesis and have been overshadowed to date by organolithium compounds. This situation is largely due to the lack of convenient and efficient methods for the preparation of organosodium compounds. We report herein a halogen–sodium exchange

Drug similarity studies are driven by the hypothesis that similar drugs should display similar therapeutic actions and thus can potentially treat a similar constellation of diseases. Drug-drug similarity has been derived by variety of direct and indirect sources of evidence and frequently shown high predictive power in discovering validated repositioning candidates as well as other in-silico drug development

Quantum mechanics/molecular mechanics (QM/MM) methods partition the system into active and environmental regions and treat them with different levels of theory, achieving accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM methods allow on-the-fly changes to the QM/MM partitioning of the system. Many of the available energy-based AP-QM/MM methods partition the system according

In this study we used molecular docking method to test 248 drugs related to the virus research against spike glycoprotein of SARS-CoV-2. For ten top-ranked drugs the binding sites and interactions with spike glycoprotein were analyzed in detail. The best-scored ligand is the natural biflavonoid amentoflavone. Nine of twelve top-ranked ligands are drugs used for hepatitis C treatment. Among them are

Allostery pervades macromolecular function and drives cooperative binding of ligands to macromolecules. To decipher the mechanisms of cooperative ligand binding it is necessary to define, at a microscopic level, the thermodynamic consequences of binding of each ligand to its energetically coupled site(s). However, extracting these microscopic constants is difficult for macromolecules with more than

Site-specific characterization of glycosylation requires intact glycopeptide analysis, and recent efforts have focused on how to best interrogate glycopeptides using tandem mass spectrometry (MS/MS). Beam-type collisional activation, i.e., higher-energy collisional dissociation (HCD), has been a valuable approach, but stepped collision energy HCD (sceHCD) and electron transfer dissociation with HCD

In photosynthetic complexes, tuning of chlorophyll light-absorption spectra by the protein environment is crucial to their efficiency and robustness. Water Soluble Chlorophyll-binding Proteins from Brassicaceae (WSCPs) are useful for studying spectral tuning mechanisms due to their symmetric homotetramer structure, the ability to rigorously modify the chlorophyll’s protein surroundings, and the availability

We report a novel Fe(II) compartmentalized coordination polymer (CCP) capable of physisorbing gas molecules in a selective manner. The crystal structure was modelled theoretically under the Density Functional Theory revealing the presence of discrete voids of 380 Å3, significantly larger than those reported for its predecesors. Adsorption isotherms of pure N2, CH4 and CO2 were measured, obtaining a

Direct hydrogen atom transfer from a photoredox-generated Hantzsch ester radical cation to electron-deficient alkenes has enabled the development of an efficient formal hydrogenation under mild, operationally simple conditions. The HAT-driven mechanism, key to circumvent the problems associated with the low electron affinity of alkenes, is supported by experimental and computational studies. The reaction

The pre-edges of oxygen-K X-ray absorption spectra have been ubiquitous in transition metal (TM) oxide studies in various fields, especially on the fervent topic of oxygen redox states in battery electrodes. However, critical debates remain on the use of the O-K pre-edge variations upon electrochemical cycling as evidences of oxygen redox reactions, which has been a popular practice in the battery

Bio-derived isobutanol has been approved as a gasoline additive in the U.S., but our understanding of its combustion chemistry still has significant uncertainties. Detailed quantum calculations could improve model accuracy leading to better estimation of isobutanol’s combustion properties and its environmental impacts. This work examines 47 molecules and 38 reactions involved in the first oxygen addition

Guided by the transition metal hydrogen atom transfer and radical-polar crossover concept, we developed a catalytic, Markovnikov-selective, functional-group tolerant, and scalable synthesis of cyclic carbamates, which are found in the structures of many bioactive compounds. This method not only provides common oxazolidinones but also six-to-eight-membered ring products. The reaction proceeds through

Due to the current pandemic nature, severity, and rapid spread of COVID-19, there is eminent need to identify potential therapeutics to inhibit the novel coronavirus. In the quest, scientists from the USA had reported that the use of Famotidine in patients was associated with improved clinical outcomes and a reduced risk of intubation or death from COVID-19. However, the exact mode of action, the binding