Recent questions in Computational Chemistry

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How can the molecular docking studies of protein-protein interactions be used to design novel drugs that can effectively target and disrupt crucial protein interactions in diseases such as cancer and Alzheimer's?

asked Feb 10 in Computational Chemistry by EmmettVerdin (2.2k points)

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How can the electronic transport properties of a molecular system be evaluated using density functional theory (DFT) calculations, and how do factors such as molecular structure and device contacts impact the resulting transport properties?

asked Feb 7 in Computational Chemistry by Calvin40083 (1.6k points)

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How can the electronic transport properties of a molecular system be evaluated using density functional theory (DFT) calculations, and how do factors such as molecular structure and device contacts impact the resulting transport properties?

asked Feb 7 in Computational Chemistry by Annett65L392 (2.1k points)

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How can the density functional theory be used to calculate the energy required to adsorb a specific gas molecule onto a metal surface, and how can these calculations help in designing more efficient catalysts?

asked Feb 6 in Computational Chemistry by LucieGriego4 (2.1k points)

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How can the computational analysis of metal-organic frameworks assist in the design of new materials with enhanced gas storage capacities?

asked Feb 6 in Computational Chemistry by KarolinBroth (1.5k points)

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How can the binding affinity between two proteins be predicted using molecular docking studies?

asked Feb 6 in Computational Chemistry by Danny16L1758 (1.6k points)

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How can the adsorption capacity of zeolites be optimized for specific industrial applications using computational studies?

asked Feb 6 in Computational Chemistry by JulianaKane (2.2k points)

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

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

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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 6 in Computational Chemistry by OrenTherrien (1.8k points)

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How can density functional theory calculations optimize the efficiency of catalytic reactions in the production of ammonia?

asked Feb 6 in Computational Chemistry by ThedaP243851 (2.4k points)

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How can density functional theory calculations be used to predict the rate-determining step of a catalytic reaction in order to design more efficient and selective catalysts?

asked Feb 6 in Computational Chemistry by AntonioDaven (1.7k points)

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How can computational tools be used in molecular docking studies to identify potential drug molecules that can target specific proteins involved in disease pathways?

asked Feb 6 in Computational Chemistry by BeatrisSanfo (1.7k points)

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How can computational techniques such as molecular docking be used to identify potential inhibitors of a specific protein-protein interaction involved in a disease process?

asked Feb 6 in Computational Chemistry by CandyDemaio (2.3k points)

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How can computational techniques be used to predict and optimize the creation of supramolecular complexes for drug delivery applications?

asked Feb 6 in Computational Chemistry by MonikaQuirk7 (2.0k points)

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How can computational studies of supramolecular chemistry be used to design more efficient drug delivery systems?

asked Feb 6 in Computational Chemistry by KreogMoore5 (6.4k points)

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

asked Feb 6 in Computational Chemistry by RosettaMcinn (1.7k points)

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

asked Feb 6 in Computational Chemistry by EmelyColton2 (1.6k points)

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

asked Feb 6 in Computational Chemistry by Juliana93U49 (2.3k 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 6 in Computational Chemistry by EmilySulman6 (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 6 in Computational Chemistry by ArnoldJanous (2.1k points)

Recent questions in Computational Chemistry

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