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How can computational studies of enzyme catalysis help in the development of new drugs for treating diseases?

asked Feb 5 in Computational Chemistry by GrettaRowan (2.2k points)

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How can computational studies help in predicting the formation and stability of supramolecular complexes in solution?

asked Feb 5 in Computational Chemistry by TillyBbd3251 (2.3k points)

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How can computational studies help in predicting and designing the self-assembly of supramolecular structures?

asked Feb 5 in Computational Chemistry by AntoniettaMe (2.0k points)

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How can computational studies be used to predict the effects of mutations in active site residues on enzyme catalysis?

asked Feb 5 in Computational Chemistry by EveStamm873 (2.0k points)

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How can computational studies be used to predict and analyze the self-assembly behavior of supramolecular structures and their properties, such as stability and reactivity?

asked Feb 5 in Computational Chemistry by Clint1927671 (1.7k points)

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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 5 in Computational Chemistry by BelenPickard (2.3k 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 5 in Computational Chemistry by FawnSharrow (1.9k 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 5 in Quantum Chemistry by BrittSalas76 (1.8k 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 5 in Computational Chemistry by ArlenBieber1 (1.9k 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 5 in Computational Chemistry by Delmar318426 (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 5 in Computational Chemistry by MAQShelton1 (1.7k 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 5 in Quantum Chemistry by YukikoDalgle (1.6k 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 5 in Computational Chemistry by CedricNicker (1.9k 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 5 in Computational Chemistry by MarcellaMack (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 5 in Computational Chemistry by JeremyCanady (2.1k 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 5 in Computational Chemistry by CoreyBeck54 (2.2k 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 5 in Computational Chemistry by Linwood6326 (2.3k 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 5 in Computational Chemistry by VallieSwaffo (1.7k 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 5 in Computational Chemistry by FBUToni29827 (2.2k 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 5 in Physical Chemistry by MarianneBarc (1.7k points)

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