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 5 in Computational Chemistry by LouiePartrid (1.8k points)

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1 answer 94 views

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 RudyMms5536 (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 NoeMorales5 (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 NovellaDegot (1.6k points)

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1 answer 87 views

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 ClementMackr (2.5k 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 Mose2866156 (1.6k points)

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1 answer 94 views

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 SharonMendis (2.0k 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 EttaKee54894 (2.1k points)

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1 answer 97 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 5 in Computational Chemistry by VanBohannon (1.7k points)

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1 answer 87 views

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 JurgenJohnst (1.6k points)

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1 answer 87 views

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 JamisonKwan8 (1.7k points)

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1 answer 100 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 5 in Computational Chemistry by ZitaHarrell8 (1.8k points)

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1 answer 102 views

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

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

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1 answer 141 views

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 Feb 4 in Computational Chemistry by RobertoLafla (2.1k points)

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1 answer 149 views

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 Feb 4 in Computational Chemistry by AlphonsoKirk (2.1k points)

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1 answer 106 views

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 Feb 4 in Computational Chemistry by DanieleLane (1.6k points)

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1 answer 139 views

Compute the electronic band structure, density of states, and optical properties (absorption spectrum, reflectivity, and refractive index) of a graphene sheet using Density Functional Theory (DFT) calculations. Compare the results with experimental measurements and discuss the discrepancies observed, if any.

asked Feb 3 in Computational Chemistry by PatsyRanson (1.9k points)

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1 answer 140 views

How does changing the temperature or pressure affect the properties of a solid-liquid transition in a particular material, as determined by Monte Carlo simulations?

asked Feb 3 in Computational Chemistry by LorenaReinha (1.8k points)

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1 answer 112 views

How does changing the temperature affect the conformation of a polymer chain in a Monte Carlo simulation?

asked Feb 3 in Computational Chemistry by HGCAileen63 (2.2k points)

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1 answer 139 views

How does changing the temperature affect the conformational properties and behavior of a polymer chain in a Monte Carlo simulation?

asked Feb 3 in Computational Chemistry by AlineBentham (2.1k points)

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