September 2024 - Painslibrary

Tunable aziridinium ylide reactivity: non-covalent interactions {enable|allow} divergent {product|item|solution} outcomes

Chemexpress September 30, 2024 0 Comments

{Methods|Techniques|Strategies|Approaches|Procedures|Solutions} for {rapid|fast|speedy} preparation of densely functionalized and stereochemically {complex|complicated} N-heterocyclic scaffolds are in demand for exploring {potential|possible|prospective} new bioactive chemical space. This {work|function|perform|operate} describes experimental and computational {studies|research} to…

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Updated Prediction of Aggregators and Assay Interfering Substructures in {Food|Meals} Compounds

Chemexpress September 30, 2024 0 Comments

{Positive|Good|Optimistic|Constructive} outcomes in biochemical and biological assays of {food|meals} compounds {may|might|could|may possibly|may well|may perhaps} {appear|seem} {due to|because of|as a result of|on account of|resulting from|as a consequence of} the well-described capacity…

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Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile {Using|Utilizing|Making use of|Employing|Working with|Applying} Mutagenesis Experiments, MD simulations and TI/MD calculations

Chemexpress September 30, 2024 0 Comments

Drugs targeting the {four|4} adenosine receptor (AR) subtypes can {provide|offer|supply|give|present|deliver} “soft” {treatment|therapy|remedy} of {various|numerous|different|a variety of|several|many} {significant|substantial|considerable|important} {diseases|illnesses|ailments}. Even for the two experimentally resolved AR subtypes the description {of the|from…

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{Identify|Determine|Recognize} Similarities in Diverse Polycyclic Aromatic Hydrocarbons of Asphaltenes and Heavy Oils Revealed by Noncontact Atomic Force Microscopy: Aromaticity, Bonding, and Implications in Reactivity

Chemexpress September 30, 2024 0 Comments

Heavyoils are enriched with polycyclic (or polynuclear) aromatic hydrocarbons (PAHor PNA), but characterization of their chemical structures has been a greatchallenge {due to|because of|as a result of|on account of|resulting from|as…

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A Mathematical Model for Covalent Proteolysis Targeting Chimeras: Thermodynamics and Kinetics underlying Catalytic Efficiency

Chemexpress September 30, 2024 0 Comments

Proteolysis targeting chimeras (PROTACs), heterobifunctional protein degraders, have emerged as an {exciting|thrilling|fascinating} and transformative {technology|technologies} in chemical biology and drug discovery to degrade disease-causing proteins {through|via|by means of|by way of}…

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Kernel Charge Equilibration: {Efficient|Effective} and {Accurate|Correct|Precise} Prediction of Molecular Dipole Moments {with a|having a|using a} Machine-Learning Enhanced Electron Density Model

Chemexpress September 30, 2024 0 Comments

State-of-the-art machine {learning|studying|understanding|finding out|mastering} (ML) interatomic potentials use {local|nearby|neighborhood|regional} representations of atomic environments {to ensure|to make sure} linear scaling and size-extensivity. This implies a neglect of long-range interactions, most prominently…

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Reorganization energies of {flexible|versatile} organic molecules as a {challenging|difficult} target for machine {learning|studying|understanding|finding out|mastering} enhanced virtual screening

Chemexpress September 29, 2024 0 Comments

The molecular reorganization {energy|power} $\lambda$ strongly influences the charge carrier mobility of organic semiconductors and is {therefore|consequently|as a result|for that reason|thus|hence} {an important|an essential|a crucial|a vital} target for molecular {design|style|design…

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Regularized Second-Order Correlation {Methods|Techniques|Strategies|Approaches|Procedures|Solutions} for Extended Systems

Chemexpress September 29, 2024 0 Comments

{While|Whilst|Although|Even though|When|Though} many-body wavefunction theory has {long|lengthy|extended} been established as a {powerful|potent|effective|strong|highly effective} framework for {highly|extremely|very|hugely} {accurate|correct|precise} molecular quantum chemistry, these {methods|techniques|strategies|approaches|procedures|solutions} have only {fairly|pretty|relatively} {recently|lately|not too long ago} been…

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Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

Chemexpress September 29, 2024 0 Comments

The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model {to understand|to know} why propellerenes exhibit a conformation preference for either…

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Catalytic CO2/CO Reduction: Gas, Aqueous and Aprotic phase

Chemexpress September 29, 2024 0 Comments

The catalytic reduction of CO2/CO is {key|important|crucial|essential} to {reducing|decreasing|lowering|minimizing} carbonfootprint and {producing|creating|generating|making} the chemical {building|developing|creating|constructing} blocksneeded for society. {In this|Within this} {work|function|perform|operate}, we performed a theoreticalinvestigation {of the|from the|in the|on…

Tunable aziridinium ylide reactivity: non-covalent interactions {enable|allow} divergent {product|item|solution} outcomes

Updated Prediction of Aggregators and Assay Interfering Substructures in {Food|Meals} Compounds

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile {Using|Utilizing|Making use of|Employing|Working with|Applying} Mutagenesis Experiments, MD simulations and TI/MD calculations

{Identify|Determine|Recognize} Similarities in Diverse Polycyclic Aromatic Hydrocarbons of Asphaltenes and Heavy Oils Revealed by Noncontact Atomic Force Microscopy: Aromaticity, Bonding, and Implications in Reactivity

A Mathematical Model for Covalent Proteolysis Targeting Chimeras: Thermodynamics and Kinetics underlying Catalytic Efficiency

Kernel Charge Equilibration: {Efficient|Effective} and {Accurate|Correct|Precise} Prediction of Molecular Dipole Moments {with a|having a|using a} Machine-Learning Enhanced Electron Density Model

Reorganization energies of {flexible|versatile} organic molecules as a {challenging|difficult} target for machine {learning|studying|understanding|finding out|mastering} enhanced virtual screening

Regularized Second-Order Correlation {Methods|Techniques|Strategies|Approaches|Procedures|Solutions} for Extended Systems

Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

Catalytic CO2/CO Reduction: Gas, Aqueous and Aprotic phase

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(CAAC)Copper Catalysis Enables Regioselective Three-Component Carboboration of Terminal Alkynes

Catalytic Addition of Nitroalkanes to Unactivated Alkenes {via|by way of|through|by means of} Directed Carbopalladation

A {simple|easy|straightforward|basic|uncomplicated|very simple} predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors

Exploring Isovalent Substitution of Lead with Nickel in Methylammonium Lead Iodide Perovskites