Recent questions in Computational Chemistry

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How can the protein-protein interactions between a specific target protein and its interacting partner be better understood and potentially manipulated for therapeutic purposes using computational molecular docking studies?

asked 6 hours ago in Computational Chemistry by TheScientist (41.5k points)

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How can the molecular docking technique be utilized to study the protein-protein interactions involved in a specific enzymatic reaction within a cellular pathway? Specifically, investigate the docking potential of the catalytic subunit of protein kinase A with the regulatory subunit of the same enzyme to understand the mechanism of cAMP-dependent signal transduction.

asked 15 hours ago in Computational Chemistry by TheScientist (41.5k points)

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How can the molecular docking technique be used to predict the binding affinity of a new drug to its target protein in the process of drug discovery?

asked 15 hours ago in Computational Chemistry by TheScientist (41.5k points)

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How can the molecular docking technique be applied to predict the binding affinity of two protein molecules in a protein-protein interaction?

asked 15 hours ago in Computational Chemistry by TheScientist (41.5k points)

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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 15 hours ago in Computational Chemistry by TheScientist (41.5k 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 3 days ago in Computational Chemistry by WiltonRuatok (390 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 3 days ago in Computational Chemistry by AleciaBussel (450 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 4 days ago in Computational Chemistry by FelicitasRat (410 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 4 days ago in Computational Chemistry by NateVancouve (390 points)

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

asked 4 days ago in Computational Chemistry by SheliaGerste (390 points)

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

asked 4 days ago in Computational Chemistry by EricaNeumann (520 points)

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

asked 4 days ago in Computational Chemistry by MickiWedgwoo (390 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 4 days ago in Computational Chemistry by DianaEym3280 (330 points)

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

asked 4 days ago in Computational Chemistry by Marilou1694 (310 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 4 days ago in Computational Chemistry by WilburPeters (270 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 4 days ago in Computational Chemistry by FletaButt406 (550 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 4 days ago in Computational Chemistry by PAXBeatrice3 (430 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 4 days ago in Computational Chemistry by HesterMuncy (190 points)

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

asked 4 days ago in Computational Chemistry by ErnestineRed (290 points)

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

asked 4 days ago in Computational Chemistry by JillD115235 (130 points)

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