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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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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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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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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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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…

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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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EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Chemexpress September 29, 2024 0 Comments

Molecular simulations, {including|such as|which includes|like} quantum mechanics (QM), molecular mechanics (MM), and multiscale QM/MM modeling, {have been|happen to be|have already been} extensively applied {to understand|to know} the mechanism of enzyme…

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Versatile Post-functionalisation {Strategy|Technique|Method|Approach|Tactic} for the Formation of Modular Organic-Inorganic Polyoxometalate Hybrids

Chemexpress September 29, 2024 0 Comments

Hybrid structures incorporating {different|various|distinct|diverse|unique|distinctive} organic and inorganic constituents are emerging as {a very|a really|an extremely|an incredibly} promising class of {materials|supplies|components} {since|because|given that|considering that|due to the fact|considering the fact that} they…

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Nanohoop Rotaxanes {via|by way of|through|by means of} Active Template Syntheses and Their {Potential|Possible|Prospective} in Sensing Applications

Chemexpress September 28, 2024 0 Comments

The synthesis of nanohoop rotaxanes {via|by way of|through|by means of} twodifferent active template {strategies|methods|techniques|approaches|tactics} is reported. By preparingtriazole-embedded rotaxanes, the observation of metal binding events in bothorganic and aqueous {conditions|circumstances|situations}…

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

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

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

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

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

Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Versatile Post-functionalisation {Strategy|Technique|Method|Approach|Tactic} for the Formation of Modular Organic-Inorganic Polyoxometalate Hybrids

Nanohoop Rotaxanes {via|by way of|through|by means of} Active Template Syntheses and Their {Potential|Possible|Prospective} in Sensing Applications

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