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How can computational studies be used to predict and analyze the non-covalent interactions between molecules in supramolecular chemistry systems?

asked Feb 6 in Computational Chemistry by PeggyBednall (1.9k points)

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How can computational studies be used to optimize the performance of metal-organic frameworks in gas storage and separation applications?

asked Feb 6 in Computational Chemistry by JacquelynWil (1.7k points)

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How can computational methods in quantum chemistry be used to predict the catalytic activity and selectivity of a particular catalyst for a specific chemical reaction?

asked Feb 6 in Quantum Chemistry by Eusebia94K98 (2.2k points)

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How can computational methods be utilized to predict and optimize the adsorption properties of metal-organic frameworks for the efficient removal of carbon dioxide from flue gas?

asked Feb 6 in Computational Chemistry by RemonaPinto (1.8k points)

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How can computational methods be used to predict the properties of metal-organic frameworks, and what are the most promising applications of these materials in the field of catalysis?

asked Feb 6 in Computational Chemistry by JaneW5862561 (1.8k points)

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How can computational methods be used to predict the formation and stability of supramolecular complexes between different organic molecules?

asked Feb 6 in Computational Chemistry by LinetteWaldo (1.6k points)

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How can computational methods be used to predict the catalytic activity and selectivity of a particular catalyst for a given chemical reaction in quantum chemistry?

asked Feb 6 in Quantum Chemistry by TraceeKeith9 (1.8k points)

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How can computational methods be used to design and predict the properties of supramolecular assemblies formed by organic molecules?

asked Feb 6 in Computational Chemistry by DwainCarlisl (2.0k points)

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How can computational chemistry tools be used to identify novel inhibitors for specific protein-protein interactions involved in a certain disease pathway? Specifically, using molecular docking studies, can the interactions between the two proteins be analyzed and potential small molecule inhibitors be identified and characterized for their efficacy and specificity?

asked Feb 6 in Computational Chemistry by QTHGenevieve (1.7k points)

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How can computational chemistry be used to study protein-protein interactions and lead to the discovery of potential inhibitors for disease-related interactions? Specifically, can molecular docking studies be used to predict the binding affinity and selectivity of a small molecule inhibitor to a protein-protein interface involved in a particular disease pathway?

asked Feb 6 in Computational Chemistry by HildredU3922 (1.9k points)

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How can computational chemistry be used to predict the binding affinity and selectivity of small molecule inhibitors targeting the interaction between two specific proteins? Compare and contrast the accuracy and limitations of various molecular docking methods in predicting the binding modes and energies of protein-protein interaction inhibitors.

asked Feb 6 in Computational Chemistry by ChiKellett4 (1.5k points)

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How can computational chemistry be used to optimize the synthesis of metal-organic frameworks for improved gas storage and separation?

asked Feb 6 in Computational Chemistry by MarcyVallejo (2.2k points)

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How can computational chemistry be used to determine the binding affinity between a host molecule and guest molecules in supramolecular chemistry?

asked Feb 6 in Computational Chemistry by MikelHead373 (2.3k points)

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How can computational chemistry be used for molecular docking studies to identify potential drug candidates that bind to a target receptor with high affinity and specificity?

asked Feb 6 in Computational Chemistry by MarianneBarc (1.7k points)

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How can computational chemistry and molecular modeling methods be used to predict the properties of a new drug molecule, such as its solubility, stability, and effectiveness in treating a specific disease? Specifically, how do molecular optimization techniques like ligand docking and quantum chemical calculations aid in the design and development of safe and efficacious drugs?

asked Feb 6 in Physical Chemistry by MarquisMonte (1.9k points)

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How can computational chemistry and molecular modeling help in predicting the behavior of molecules in reactions and designing new molecules with specific properties?

asked Feb 6 in Physical Chemistry by DinoDalziel9 (1.7k points)

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How can computational chemistry and molecular modeling be used to simulate the behavior of chemical compounds in different environments, and how can these simulations be validated experimentally?

asked Feb 6 in Physical Chemistry by CaitlynHoran (1.8k points)

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How can Computational chemistry and molecular modeling be used to predict the properties of a new drug candidate?

asked Feb 6 in Physical Chemistry by MelbaTulloch (2.2k points)

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How can computational chemistry and molecular modeling be used to predict the potential energy surface for a chemical reaction and determine the corresponding reaction mechanism?

asked Feb 6 in Physical Chemistry by EstelleThigp (2.0k points)

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How can computational chemistry and molecular modeling be used to predict the chemical and physical properties of a new drug molecule before it's synthesized, allowing researchers to make informed decisions about its potential effectiveness and safety?

asked Feb 6 in Physical Chemistry by Milagros70T7 (1.5k points)

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