Recent questions in Computational Chemistry

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

asked 5 days ago in Computational Chemistry by ElouiseD7550 (550 points)

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

asked 5 days ago in Computational Chemistry by CharityXqq59 (390 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 5 days ago in Computational Chemistry by Philip176831 (350 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 5 days ago in Computational Chemistry by DannyHankins (190 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 5 days ago in Computational Chemistry by Sheila86M365 (450 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 5 days ago in Computational Chemistry by DoloresBermu (270 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 5 days ago in Computational Chemistry by MarcelaDeros (490 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 5 days ago in Computational Chemistry by PoppySidney0 (330 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 5 days ago in Computational Chemistry by PeteHalpern (350 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 5 days ago in Computational Chemistry by CharlineBayn (570 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 5 days ago in Computational Chemistry by EdwinaSkerst (450 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 5 days ago in Computational Chemistry by VictorOdom61 (610 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 5 days ago in Computational Chemistry by JerroldRayfo (490 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 5 days ago in Computational Chemistry by AndreChewnin (330 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 5 days ago in Computational Chemistry by EpifaniaPett (450 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 5 days ago in Computational Chemistry by LilyGilles99 (420 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 5 days ago in Computational Chemistry by MalcolmBonil (430 points)

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Here is a precise problem for the student to solve:Using ab initio calculations, determine the electronic structure and energetics of a transition metal complex, specifically a ruthenium-based complex with ligands consisting of two bipyridine molecules and one 2,2'-bipyridine-4,4'-dicarboxylic acid molecule. Compare the calculated properties to experimental data and discuss the accuracy of the theoretical approach used.

asked 6 days ago in Computational Chemistry by KerryEvatt2 (470 points)

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Given a transition metal complex composed of a central metal ion and a set of ligands, use ab initio calculations to determine the bond lengths, bond angles, and oxidation state of the metal ion. Additionally, calculate the electronic structure of the complex and predict its reactivity towards other molecules.

asked 6 days ago in Computational Chemistry by MickiWedgwoo (390 points)

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Determine the electronic structure and binding energy of a ruthenium-based transition metal complex using ab initio calculations, and discuss the potential reactivity of this complex in various chemical environments.

asked 6 days ago in Computational Chemistry by RomeoN798966 (590 points)

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