On the active site of mononuclear B1 metallo beta-lactamases: a computational study

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Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

G protein-coupled receptors (GPCRs) are the largest human membrane protein family that transduce extracellular signals into cellular responses. They are major pharmacological targets, with approximately 26% of marketed drugs targeting GPCRs, primarily at t ...

Classical Zn2+-dependent deac(et)ylases play fundamental regulatory roles in life and are well characterized in eukaryotes regarding their structures, substrates and physiological roles. In bacteria, however, classical deacylases are less well understood. ...

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Microorganisms are essential for life on Earth, performing key roles in numerous biological processes. Their influence extends across a wide spectrum, from human health and ecological balance to advancements in biotechnology and industrial applications. Th ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

The rapidly evolving field of inorganic solid-state electrolytes (ISSEs) has been driven in recent years by advances in data-mining techniques, which facilitates the high-throughput computational screening for candidate materials in the databases. The key ...

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Electronic structure theory plays a central role in understanding properties of crystalline materials. Among all the ab initio methods, density functional theory (DFT) is the most popular choice due to its balance between accuracy and computational cost, a ...

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

On the active site of mononuclear B1 metallo beta-lactamases: a computational study

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Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Distribution and diversity of classical deacylases in bacteria

Computational drug development for membrane protein targets

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Balancing computational chemistry's potential with its environmental impact

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Surface segregation in high-entropy alloys from alchemical machine learning

Live-cell imaging powered by computation

The Electronic-Structure Genome of Inorganic Crystals

Augmenting large language models with chemistry tools

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Chalcogen bonding catalysis