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

asked 1 day ago in Computational Chemistry by VictorVanmet (410 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 1 day ago in Quantum Chemistry by SPZSonia7388 (450 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 1 day ago in Computational Chemistry by IndianaFerri (430 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 1 day ago in Computational Chemistry by MarciaKentis (430 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 1 day ago in Computational Chemistry by VernitaHolid (410 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 1 day ago in Computational Chemistry by MagdaLanglai (610 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 1 day ago in Computational Chemistry by CarriKdt2125 (290 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 1 day ago in Computational Chemistry by XMNLesli9153 (430 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 1 day ago in Computational Chemistry by MichealArmer (490 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 1 day ago in Physical Chemistry by ValarieNewli (230 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 1 day ago in Physical Chemistry by TreyVanhorn (570 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 1 day ago in Physical Chemistry by AltaDeamer5 (510 points)

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

asked 1 day ago in Physical Chemistry by IleneNobles (190 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 1 day ago in Physical Chemistry by RoyceColquho (510 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 1 day ago in Physical Chemistry by BethanyKohle (630 points)

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

asked 1 day ago in Computational Chemistry by MistyNewland (430 points)

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How can complex chemical concepts be simplified and better understood for students struggling to grasp them?

asked 1 day ago in Chemical education by CindaEricson (570 points)

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How can college chemistry courses be better designed to prepare students for chemistry-related careers, such as analytical chemistry or materials science, in order to reduce the skills gap between academic training and industry expectations?

asked 1 day ago in Chemical education by ShaunteMcKim (590 points)

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How can chemists modify the chemical structure of existing antibiotics to overcome drug-resistant bacterial infections like MRSA (Methicillin-Resistant Staphylococcus Aureus)?

asked 1 day ago in Medicinal Chemistry by QJCStuart42 (510 points)

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How can chemists design new drugs that target specific receptors in the gastrointestinal tract to treat conditions such as irritable bowel syndrome and inflammatory bowel disease?

asked 1 day ago in Medicinal Chemistry by NormandBinga (290 points)

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