Ligand (biochemistry) ≈ Ligand (biochemistry)
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Highly Dynamic Ligand Binding and Light Absorption Coefficient of Cesium Lead Bromide Perovskite Nanocrystals Open
Lead halide perovskite materials have attracted significant attention in the context of photovoltaics and other optoelectronic applications, and recently, research efforts have been directed to nanostructured lead halide perovskites. Collo…
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PLIP 2021: expanding the scope of the protein–ligand interaction profiler to DNA and RNA Open
With the growth of protein structure data, the analysis of molecular interactions between ligands and their target molecules is gaining importance. PLIP, the protein–ligand interaction profiler, detects and visualises these interactions an…
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Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods Open
Molecular recognition, which is the process of biological macromolecules interacting with each other or various small molecules with a high specificity and affinity to form a specific complex, constitutes the basis of all processes in livi…
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NetMHCpan-4.0: Improved Peptide–MHC Class I Interaction Predictions Integrating Eluted Ligand and Peptide Binding Affinity Data Open
Cytotoxic T cells are of central importance in the immune system’s response to disease. They recognize defective cells by binding to peptides presented on the cell surface by MHC class I molecules. Peptide binding to MHC molecules is the s…
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The Molecular Basis of G Protein–Coupled Receptor Activation Open
G protein–coupled receptors (GPCRs) mediate the majority of cellular responses to external stimuli. Upon activation by a ligand, the receptor binds to a partner heterotrimeric G protein and promotes exchange of GTP for GDP, leading to diss…
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The Role of Ligands in the Chemical Synthesis and Applications of Inorganic Nanoparticles Open
The design of nanoparticles is critical for their efficient use in many applications ranging from biomedicine to sensing and energy. While shape and size are responsible for the properties of the inorganic nanoparticle core, the choice of …
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Computational approaches streamlining drug discovery Open
Computer-aided drug discovery has been around for decades, although the past few years have seen a tectonic shift towards embracing computational technologies in both academia and pharma. This shift is largely defined by the flood of data …
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<i>K</i><sub>DEEP</sub>: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks Open
Accurately predicting protein-ligand binding affinities is an important problem in computational chemistry since it can substantially accelerate drug discovery for virtual screening and lead optimization. We propose here a fast machine-lea…
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Insight into the Ligand-Mediated Synthesis of Colloidal CsPbBr<sub>3</sub> Perovskite Nanocrystals: The Role of Organic Acid, Base, and Cesium Precursors Open
While convenient solution-based procedures have been realized for the synthesis of colloidal perovskite nanocrystals, the impact of surfactant ligands on the shape, size, and surface properties still remains poorly understood, which calls …
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Regulation of protein-ligand binding affinity by hydrogen bond pairing Open
Receptor-ligand H-bond pairings have evolved to promote high-affinity binding by reducing competitive interference with water.
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Colloidal CsPbX<sub>3</sub> (X = Cl, Br, I) Nanocrystals 2.0: Zwitterionic Capping Ligands for Improved Durability and Stability Open
Colloidal lead halide perovskite nanocrystals (NCs) have recently emerged as versatile photonic sources. Their processing and optoelectronic applications are hampered by the loss of colloidal stability and structural integrity due to the f…
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Enantioselective C(sp <sup>3</sup> )‒H bond activation by chiral transition metal catalysts Open
Left- or right-handed C–H bond activation Although organic compounds consist mostly of carbon and hydrogen atoms, strategies for chemical synthesis have traditionally targeted the handful of more reactive interspersed oxygens, nitrogens, a…
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Asymmetric copper-catalyzed C-N cross-couplings induced by visible light Open
Copper's light touch forges C-N bonds Organic photochemistry has traditionally relied on excitation in the ultraviolet, where carbon-based compounds tend to absorb. Over the past decade, the field has undergone a renaissance as compounds t…
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A universal ligand mediated method for large scale synthesis of transition metal single atom catalysts Open
There is interest in metal single atom catalysts due to their remarkable activity and stability. However, the synthesis of metal single atom catalysts remains somewhat ad hoc, with no universal strategy yet reported that allows their gener…
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Eliminating nonradiative decay in Cu(I) emitters: >99% quantum efficiency and microsecond lifetime Open
Helping copper glow Copper's abundance makes the metal an appealing candidate for luminescence applications. However, many copper complexes tend to decay nonradiatively after photoexcitation. A recently described exception involves a two-c…
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Critical Overview of the Use of Ru(II) Polypyridyl Complexes as Photosensitizers in One-Photon and Two-Photon Photodynamic Therapy Open
Photodynamic Therapy (PDT) is an emerging technique to treat certain types of cancer, bacterial, fungal, and viral infections, and skin diseases. In past years, different research groups developed new ruthenium-containing photosensitizers …
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Recent Advances in Enantioselective Pd-Catalyzed Allylic Substitution: From Design to Applications Open
This Review compiles the evolution, mechanistic understanding, and more recent advances in enantioselective Pd-catalyzed allylic substitution and decarboxylative and oxidative allylic substitutions. For each reaction, the catalytic data, a…
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A systematic analysis of atomic protein–ligand interactions in the PDB Open
We compiled a list of 11 016 unique structures of small-molecule ligands bound to proteins representing 750 873 protein–ligand atomic interactions, and analyzed the frequency, geometry and the impact of each interaction type. The most freq…
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GPCRdb in 2018: adding GPCR structure models and ligands Open
G protein-coupled receptors are the most abundant mediators of both human signalling processes and therapeutic effects. Herein, we report GPCRome-wide homology models of unprecedented quality, and roughly 150 000 GPCR ligands with data on …
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High-temperature magnetic blocking and magneto-structural correlations in a series of dysprosium(<span>iii</span>) metallocenium single-molecule magnets Open
Subtle changes in ligand substitution result in substantial changes in molecular structure and magnetic properties in a series of dysprosium(iii) metallocenium salts.
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The Road Travelled: After Main‐Group Elements as Transition Metals Open
Since the latter quarter of the twentieth century, main group chemistry has undergone significant advances. Power's timely review in 2010 highlighted the inherent differences between the lighter and heavier main group elements, and that th…
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Role of Acid–Base Equilibria in the Size, Shape, and Phase Control of Cesium Lead Bromide Nanocrystals Open
A binary ligand system composed of aliphatic carboxylic acids and primary amines of various chain lengths is commonly employed in diverse synthesis methods for CsPbBr3 nanocrystals (NCs). In this work, we have carried out a systematic stud…
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Stimuli-responsive self-assembly of nanoparticles Open
Ligand-protected nanoparticles can serve as attractive building blocks for constructing complex chemical systems.
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Analysis of Single-Cell RNA-Seq Identifies Cell-Cell Communication Associated with Tumor Characteristics Open
Tumor ecosystems are composed of multiple cell types that communicate by ligand-receptor interactions. Targeting ligand-receptor interactions (for instance, with immune checkpoint inhibitors) can provide significant benefits for patients. …
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Ligand Mediated Transformation of Cesium Lead Bromide Perovskite Nanocrystals to Lead Depleted Cs<sub>4</sub>PbBr<sub>6</sub> Nanocrystals Open
Lead halide perovskite nanocrystals (NCs) have emerged as attractive nanomaterials owing to their excellent optical and optoelectronic properties. Their intrinsic instability and soft nature enable a post-synthetic controlled chemical tran…
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Zeolitic imidazolate framework membranes made by ligand-induced permselectivation Open
The makings of permeable membranes A challenge in making membranes is finding ways to control the pore structure during the fabrication process or through postfabrication treatment. The deposition of a zeolitic imidazolate framework materi…
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CuH-Catalyzed Olefin Functionalization: From Hydroamination to Carbonyl Addition Open
In organic synthesis, ligand-modified copper(I) hydride (CuH) complexes have become well-known reagents and catalysts for selective reduction, particularly toward Michael acceptors and carbonyl compounds. Recently, our group and others hav…
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Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1) Open
Targeting the PD-1/PD-L1 immunologic checkpoint with monoclonal antibodies has provided unprecedented results in cancer treatment in the recent years. Development of chemical inhibitors for this pathway lags the antibody development becaus…
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Engineering ligand reactivity enables high-temperature operation of stable perovskite solar cells Open
Perovskite solar cells (PSCs) consisting of interfacial two- and three-dimensional heterostructures that incorporate ammonium ligand intercalation have enabled rapid progress toward the goal of uniting performance with stability. However, …
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<i>AceDRG</i>: a stereochemical description generator for ligands Open
The program AceDRG is designed for the derivation of stereochemical information about small molecules. It uses local chemical and topological environment-based atom typing to derive and organize bond lengths and angles from a small-molecul…