Computational methods for generating molecules with specific physiochemical properties or biolog- ical activity can greatly assist drug discovery efforts. Deep learning generative models constitute a significant step towards that direction. In this work, we introduce a novel approach that utilizes a Reinforcement Learning paradigm, called proximal policy optimization (PPO), for optimizing chemical

The discovery of novel reactions and optimization of reaction conditions are fundamental challenges in organic synthesis, with significant implications for retrosynthetic analysis and condition selection. This work proposes a data-driven strategy for reaction discovery, integrating high-throughput experimentation (HTE) with insights derived from large language models (LLMs). By leveraging LLMs to process

Synthetic methods for monoglycosyl ceramides with various fatty acyl groups were developed, enabling the synthesis of representative brain glycolipids. The immunomodulatory activities of these lipids, depending on their fatty acyl structures, were then examined via CD1d and Mincle. Potent binding of CD1d to endogenous GlcCer with a longer unsaturated fatty acid, such as C24:1, was observed. This binding

The rational design of molecular electronics remains a grand challenge of materials science. DNA nanotechnology has offered unmatched control over molecular geometry, but direct electronic functionalization has been a challenge. We present here a generalized method for tuning the local band structure of DNA using transmetalation in metal- mediated base pairs (mmDNA). We develop a method for time-resolved

We investigate the hypothesis that mineral/water interfaces played a crucial catalytic role in peptide formation by promoting the self-assembly of amino acids. Using force-field-based molecular dynamics simulations, we demonstrate that the $\alpha$-alumina (0001) surface exhibits an affinity of 4 kBT for individual glycine or GG dipeptide molecules, due to hydrogen bonds formed at both the C- and N-termini

Traditional methods of assembling low-symmetry heterometallic cage architectures are limited to stepwise construction and combinations of inert and labile metal ions, affording complex, anisotropic cage structures by sacrificing synthetic ease. Herein, a heterometallic [Cu2PdL4]2+ lantern-type cage has been assembled in a single self-assembly step through the use of a heteroditopic ligand with two

Abstract: Natural product synthesis continues to inspire innovative approaches for constructing structurally intricate and biologically significant molecules. In this study, we present a paradigm shift from late-stage modifications to early-stage structural recognition, enabling a more streamlined and efficient synthetic strategy. For the first time, guaiazulene has been utilized as a starting material

Nitrate anion (NO3-) is a ubiquitous species in aqueous phases in the environment, including atmospheric particles, aerosol droplets, surface waters, and snow. The photolysis of nitrate is a 'renoxification' process, which converts \nitrate solvated in water or deposited on surfaces back into NOx to the atmosphere. Nitrate photolysis under environmental conditions can follow two channels: (1) NO2 and

Conical intersections directly mediate the internal energy conversion in photoinduced processes in a wide range of chemical and biological systems. Because of the Brillouin theorem, many conventional electronic structure methods, including configuration interaction with single excitations from a Hartree-Fock reference and time-dependent density functional theory in either the linear response approximation

Neurodegenerative diseases (NDDs) are characterized by progressive neuronal dysfunction and structural instability, precipitated by aberrations in extracellular matrix (ECM) remodeling and chronic neuroinflammation. The ADAMTS family of metalloproteinases plays a key role in regulating ECM dynamics and neuroinflammatory responses, with dysregulation of specific isoforms contributing to the pathology

This work introduces LEGOLAS, a fully open source TorchANI-based neural network model designed to predict NMR chemical shifts for protein backbone atoms. LEGOLAS has been designed to be fast, and without loss of accuracy, as our model is able to predict backbone chemical shifts with root-mean-square errors of 2.69 ppm for N, 0.95 ppm for Ca, 1.40 ppm for Cb, 1.06 ppm for C’, 0.52 ppm for amide protons

N-Heterocyclic carbene-carbodiimide (NHC-CDI) adducts are versatile compounds that can be used as ligands and (pre)catalysts, but their systematic structure-property relationships are underexplored. Herein, we investigated how structural electronic variations on both the NHC and CDI affect the inherent kinetic and thermodynamic properties of the adducts. Using in situ carbene trapping and variable-temperature

Iron oxide particles are getting more and more attention in the modern era due to their significant role in the treatment of wastewater. Here in this study, we deal with a conventional and easy synthetic (co-precipitation) method and Plant mediated synthesis method were used to synthesize Iron oxide series in the presence of iron salts and ammonium hydroxide to stud their thermal and kinetic effect

Current direct observation of sensitive battery materials and interfaces primarily relies on two-dimensional (2D) imaging, leaving out their three-dimensional (3D) relationship. Here, we used cryogenic electron tomography (cryo-ET) to visualize the lithium metal anode in 3D at nanometer resolution and cryogenic electron microscopy (cryo-EM) to reveal atomic details in local regions. We imaged both

This study evaluates the feasibility of a municipal solid waste incineration-based power generation system in Dhaka, Bangladesh, addressing critical issues of waste management and energy deficits driven by rapid urbanization. A 10 MW waste-to-energy facility operating at 22.5% efficiency was analyzed using key economic metrics, including Net Present Value (NPV), Payback Period, Internal Rate of Return

Advancements in biomedical technologies increasingly demand biocompatible and biodegradable materials capable of integrating with the body for real-time monitoring of physiological processes. Aortic annuloplasty, a procedure to stabilize the aortic root and restore valve function in cases of regurgitation and root dilation, highlights the need for such innovations. Current methods rely on postoperative

Extracellular vesicles (EVs) are nanosized particles, which are associated with various physiological and pathological functions. They play a key role in inter-cell communication and are used as transport vehicles for various cell components. In human milk, EVs are believed to be important for the development of acquired immunity. State-of-the-art analysis methods are not able to provide label free

Molecular spin qubits based on molecules that feature accessible atomic clock transitions have demonstrated immense potential in quantum information science research, and exemplary in this regard is the holmium polyoxometalate, [Na9Ho(W5O18)2]•35H2O (HoW10). The coherence time of this molecule is limited by spin-phonon coupling driven decoherence processes, and one route to overcome this limitation

Carbon dioxide capture underpins an important range of technologies that can help to mitigate climate change. Improved carbon capture technologies that are driven by electrochemistry are under active development and it was recently found that supercapacitor energy storage devices can reversibly capture and release carbon dioxide. So-called supercapacitive swing adsorption (SSA) has several advantages

One Health seeks to integrate and balance the health of humans, animals, and environmental systems. These three spheres are intricately interconnected through microbiomes, which are universally present and exchange microbes and genes, influencing not only human and animal health but also key environmental, agricultural, and biotechnological processes. Preventing the emergence of pathogens as well as

The necessity for non-platinum catalysts in the context of hydrogen evolution is predominantly driven by the limited availability and substantial cost of platinum, which is currently the most effective catalyst for this reaction. In this study, we present the findings of the first principle calculation of alternative transition metals with the potential to compete with platinum for catalytic HER. To

Synthetic methods for monoglycosyl ceramides with various fatty acyl groups were developed, enabling the synthesis of representative brain glycolipids. The immunomodulatory activities of these lipids, depending on their fatty acyl structures, were then examined via CD1d and Mincle. Potent binding of CD1d to endogenous GlcCer with a longer unsaturated fatty acid, such as C24:1, was observed. This binding

Standardized controlled testing of advanced methane detection technologies (solutions) has been identified as a step in demonstrating the emissions mitigation equivalence between these solutions and existing regulatory-approved leak detection and repair methods (e.g., ground-based optical gas imaging [OGI] camera survey) in the US and Canada. In this study, 12 solutions consisting of 4 handheld OGI

Background: Hepatitis B is a viral infection affecting the liver, causing severe damage. The disease affects 350-400 million people globally, with the highest rates in Asia, sub-Saharan Africa, and Central Asia. The materials used are the virus's protein, HBsAg, to be studied and to create a vaccine to treat the disease. The research aims to create a vaccine against hepatitis B using in vitro methods

The integration of sulfur atoms into polymer backbones to synthesize S-containing polymers, such as aliphatic polysulfones, renders many unique properties of the materials. Conventional methods are facing great challenges to achieve sequence-controlled aliphatic polysulfones with high molecular weight (MW), significantly restricting the use of these polymers. We devise a novel approach for the preparation

Utilizing Large Language Models (LLMs) for handling scientific information comes with risk of the outputs not matching expectations, commonly called hallucinations. To fully utilize LLMs in research requires improving their accuracy, avoiding hallucinations, and extending their scope to research topics outside their direct training. There is also a benefit to getting the most accurate information from

Although reliable rechargeable batteries represent a key transformative technology for electric vehicles, portable electronics, and renewable energy, there are few nondestructive diagnostic techniques compatible with realistic commercial cell enclosures. Many battery failures result from the loss or chemical degradation of electrolyte. In this work, we present measurements through battery enclosures

Metalloradical catalysis (MRC), predominantly exemplified by metalloporphyrin complexes, has emerged as a promising strategy for regulating radical reactions and broadening their synthetic applications. Here, an efficient catalytic method has been devised for the radical [2 + 1] cyclopropenation of alkynes and radical [3 + 2] oxazolation of nitriles using α-aryldiazoacetates via MRC. Cobaloxime proves

The preparation of calcium acetate from mussel (Mytilus edulis) shells and acetic acid was optimised via design of experiments. The solid product was identified as the monohydrate via powder X-ray diffraction, IR spectroscopy and Thermogravimetric analysis. Comparisons were made to optical grade calcite in place of the bio-sourced calcium carbonate for the synthesis. An exploratory central composite

A very efficient and broadly applicable exciton coupling (ExC) approach based on simplified time-dependent density functional theory (sTD-DFT) is presented. Starting from this parent method, non-overlapping fragments and neglect of interfragment charge transfer excitations are assumed to arrive at the ExC procedure. This leads to an ExC Hamiltonian that pro- vides equivalent electronic absorption and

: Bifunctional DNA glycosylases employ an active site lysine or the N-terminus to form a Schiff base with the abasic site (AP site) base excision repair (BER) intermediate. Cleaving this reversible structure is the rate-determining step in the initiation of 8-oxoguanine (8-oxoG) repair for 8-oxoguanine DNA glycosylase 1 (OGG1). The OGG1 AP lyase activity can be increased using small molecule binders

In this study, count-based Morgan fingerprints (CMF) was used to represent the fundamental chemical structures of contaminants, and a neural network model (R²=0.76) was developed to predict acute fish toxicity (AFT) of organic compounds, which surpassed previous models. We found the limitations of in distinguishing homologous compounds may account for the suboptimal performance of binary fingerprints

Methane activation on stepped Ni(511) surfaces involves the rearrangement of surface atoms as the chemical reaction proceeds. This process is particularly sensitive to temperature. Using machine-learned interatomic potentials (MLIPs) coupled with enhanced sampling techniques, we investigate the activation of methane under realistic operando conditions. Our analysis reveals that methane dissociation

Most organic molecular crystals exhibit brittleness and are prone to fragmentation when subjected to even mild mechanical forces. Here we reported one new top-down strategy using ordinary scissors to cut for the desired and precise shapes like semicircles, triangles, and pentagons with retention of macroscopic integrity. This unconventional yet simple shape editing approach leverages the chiral asymmetry

Lipid nanoparticles (LNPs) represent a promising platform for advanced drug and gene delivery, yet optimizing these particles for specific cargos and cell targets poses a complex, multifaceted challenge. Furthermore, there is a pressing need for a more comprehensive understanding of the underlying technology. Experimental studies are costly and often provide low-resolution information. Molecular dynamics

Graphene-like materials can be viewed as promising storage media for hydrogen as they are lightweight, durable, and scalable. For practical use, doping is required to overcome the kinetic limitations for diffusion and recombination on surfaces due to the required rehybridization of atoms. We studied the synthesis of nitrogen-doped graphene on Ru(0001) by chemical vapor deposition (CVD) of pyridine

The proper design of optical nanoscale devises, such as Fabry-Perot interferometers used for polariton construction, relies on scientists and engineers understanding the fundamental physical properties of metallic coatings. While properties such as the extinction coefficient, refractive index, and skin depth are well understood and have been modeled for many metals, acoustic phonon vibrations within

The adsorption of a corona has major impacts on the environmental fate of a released nanoparticle. While numerous techniques have been developed or adapted to determine corona composition, a detailed understanding of the forces that drive adsorption is lacking. Characterizing nanoparticle-corona complexes typically requires that the complex is isolated from the bulk medium prior to analysis, which

The conversion of low energy photons into higher energy photons via triplet-triplet annihilation upconversion (TTA-UC) has important implications for wavelength-shifting technology and is a target for increasing the efficiency of solar energy harvesting. Given that the efficiencies of solid-state TTA-UC are drastically lower than that of solution-phase TTA-UC, strategies are needed to augment the process

In this first of a two-part series, we introduce the concept of a FAIRSpec-ready spectroscopic data collection – that is, a collection of instrument data, chemical structure representations, and related digital items that is ready to be automatically or semi-automatically extracted for metadata that will allow the production of an IUPAC FAIRSpec Finding Aid. Associating this finding aid with the collection

Aqueous electrolyte solutions are central to many natural phenomena and industrial applications. This leads to the continuous development of increasingly complex analytical models to predict their chemical properties. These are all based on an explicit, atomistic description of ion-ion electrostatic interactions combined with mean-field approaches for the dielectric response of water. Such approaches

Pseudocontact shifts (PCS) values are essential for studies of protein structure and dynamics. However, structural calcu-lations typically require multiple tags or labeling at multiple sites, which can be both time-consuming and expensive. In this study, we demonstrate that two independent sets of PCS values can be obtained using an azobenzene-based paramag-netic probe. Upon photo-isomerization, the

Cooperative catalysis with an enzyme and a small-molecule photocatalyst has very recently emerged as a potentially general activation mode to advance novel biocatalytic reactions with synthetic utility. Herein, we report cooperative photobiocatalysis involving an engineered nonheme Fe enzyme and a tailored photoredox catalyst as a unifying strategy for the catalytic enantioconvergent decarboxylative

Deep generative models are increasingly crucial in de. novo. drug design, excelling in the rapid exploration of vast chemical spaces for advancing molecular design. By integrating techniques such as adversarial networks, reinforcement learning, and transfer learning, these models can effectively leverage both the public datasets and the collected experimental data. However, accurately assessing the

Ultralow compressible materials, which have high bulk modulus (K), are invaluable in extreme conditions due to their ability to undergo significant compression without structural failure. As large number of borides can be found with high K, this study develop a computational framework to scan the vast chemical space to identify the ultralow compressible borides. Transformer-based networks are helpful

Polyfluoroalkylether substances (ether PFAS) are widely detected in the environment with limited knowledge of their environmental fate via biological processes. This study reports the microbial transformation of environmentally relevant ether PFAS and similar structures and important microbial groups involved in the anaerobic biotransformation process. The investigated ether PFAS include mono- and

Human Carboxylesterase 2 (CES2) is a key xenobiotic metabolism enzyme responsible for the hydrolysis of various drugs. Due to its importance in drug metabolism and its potential as a cancer biomarker, there is a need for reliable and accessible tools to study CES2 activity. Fluorescein Diacetate (FDA) is a commercially available fluorogenic compound that has been employed to study CES2 activity in

Fatty acids, as amphiphilic molecules, are widely recognized for their self-assembly behaviors, which are influenced by the hydrophilic and hydrophobic components of their structure. In biological systems, the conjugates of fatty acids with various biomolecules play important biological roles. In addition, synthetic conjugates of fatty acids with other molecules such as peptides can modulate their

In this groundbreaking study, we introduce the Single-point Chemical Language Model (SpCLM), a novel and robust framework engineered to advance molecular design and optimization. By leveraging the sophisticated transformer architecture and directing our attention towards single-point molecular optimization, our model demonstrates an exceptional ability to enhance pharmacological properties in a manner

In philosophy and science, a first principle is a basic proposition or assumption that cannot be deduced from any other proposition or assumption. Ancient Greek philosophy Aristotle defined the first principle as “the first basis from which a thing is known.” First principles thinking (or reasoning from first principles) is a way of thinking and problem-solving that breaks down a complex problem into

In this study, biochar was synthesized using Mustard Seed cake as raw biomass with the carbonization method. Biochar materials, namely, Mustard Seed cake biochar was prepared at 500 °C temperatures. This biochar was further modified with Conc. Nitric acid solution. The surface modified biochar was characterized using Scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier-transform

Under ultrafast magic-angle spinning (MAS), proton-detected solid-state nuclear magnetic resonance (ssNMR) has emerged as a powerful technique for elucidating structures from sub-milligram protein, where establishing 13C-15N correlations is essential. However, traditional 13C-15N cross-polarization (CP), which performs well at lower MAS frequencies, suffers diminished efficiency under ultrafast MAS

We present the first investigation of unusual nonlinear Hall effects in twisted multilayer 2D materials. Contrary to expectations, our study shows that these nonlinear effects are not merely extensions of their monolayer counterparts. Instead, we find that stacking order and pairwise interactions between neighboring layers, mediated by Berry curvatures, play a pivotal role in shaping their collective

A method for data review in chemical sciences with a focus on data for the characterization of synthetic molecules is described. As current procedures for data curation in chemistry rely almost exclusively on manual checking or peer reviewing, a (semi-)automatic procedure for the evaluation of data assigned to molecular structures is proposed and demonstrated. The information usually required for the

Low-friction lubricant formulations are urgently needed to improve the energy efficiency of machines. Here, we show that blending 1-dodecanol with a hydrocarbon oil improves lubrication in non-conformal sliding/rolling contacts by simultaneously increasing hydrodynamic film thickness and reducing viscous friction. This is due to pressure-induced polymorphic phase transformations in the 1-dodecanol

Ice interfaces are pivotal in mediating key chemical and physical processes, such as heterogeneous chemical reactions in the environment, ice nucleation, and cloud microphysics. At the ice surface, water molecules form a quasi-liquid layer (QLL) with distinct properties from the bulk. Despite numerous experimental and theoretical studies, the molecular-level understanding of the QLL has remained elusive

Understanding the interplay between ion association, desolvation, and electric double layer (EDL) structure is crucial for designing high-performance energy storage devices with concentrated electrolytes. However, these dynamics in water-in-salt electrolytes within the nanopores of carbon electrodes are not fully understood. This study explores the ion association in water-in-salt LiTFSI electrolyte

Ligand-protected copper nanoclusters (Cu NCs) with atomic precision have emerged rapidly due to their fascinating structural architectures and versatile catalytic properties, making them ideal for investigating structure–activity relationships. Despite their potential, challenges such as stability issues and limited structural diversity have restricted deeper exploration. In this study, three distinct

Many ligand-protected metal clusters exhibit phosphorescence at room temperature. However, strategies for improving their phosphorescence quantum yield, a critical parameter of performance, remain poorly developed. In contrast, fluorescent dyes are commonly modified by introducing heavy atoms, such as iodine (I), to enhance intersystem crossing in the excited state, thereby harnessing the heavy atom

The COVID-19 pandemic, which was caused by SARS-CoV-2, initiated a global health crisis in 2019. SARS-CoV-2 is a single-stranded RNA virus encased in a lipid envelope that houses key structural proteins, including the Spike glycoprotein, which mediates viral entry into host cells. Within the Spike protein, the S2 subunit, and particularly its fusion domain, plays a critical role in merging viral and