Recent questions in Computational Chemistry

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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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1 answer 109 views

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 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 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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1 answer 81 views

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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1 answer 95 views

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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1 answer 92 views

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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1 answer 78 views

How can computational chemistry and molecular docking studies be applied to identify potential drug candidates for the treatment of cancer?

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

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How can molecular docking studies be used to discover new drugs for a specific target protein, and what factors need to be considered in order to ensure drug efficacy and specificity?

asked Feb 5 in Computational Chemistry by DelorasGaise (1.9k points)

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1 answer 102 views

How can molecular docking studies be used to design new drugs targeting COVID-19 proteins, and what key characteristics must the drug molecules possess to provide high binding affinity and specificity in the binding site of the target proteins?

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

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1 answer 77 views

How can molecular docking studies be used to design new drugs for a specific protein target?

asked Feb 5 in Computational Chemistry by AngelikaYvu6 (1.9k points)

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1 answer 77 views

How can molecular docking studies be used to design more effective and specific drugs?

asked Feb 5 in Computational Chemistry by MeaganCramp (1.8k points)

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1 answer 83 views

How can molecular docking studies be used to design a more effective drug for a specific target protein?

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

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1 answer 92 views

How can molecular docking studies aid in developing new drugs to target COVID-19 protease enzyme?

asked Feb 5 in Computational Chemistry by VeolaBrifman (1.9k points)

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1 answer 99 views

How can molecular docking simulations be used to predict the strength and specificity of protein-protein interactions, and how can this information be used to design novel therapies that target these interactions?

asked Feb 5 in Computational Chemistry by ClementMackr (2.5k points)

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