Recent questions in Computational Chemistry

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How does the adsorption energy of a gas molecule on a metal surface change as the metal's electronic properties vary, and how can Density Functional Theory (DFT) calculations be used to predict and optimize this behavior?

asked Feb 17 in Computational Chemistry by AlineBentham (2.1k points)

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How does the adsorption behavior of oxygen molecules on a copper surface change with the surface coverage and the presence of defects, as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by JudithMackni (2.3k points)

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How does the addition of different types of lipids affect the structure and behavior of a lipid bilayer membrane as observed through molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by RenaCastella (1.7k points)

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How does the addition of different functional groups to the surface of a catalyst affect the reaction rate and selectivity of a specific catalytic reaction, as determined through Density Functional Theory calculations?

asked Feb 17 in Computational Chemistry by LeonelSiede (1.9k points)

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How does the addition of different functional groups affect the electronic transport properties of a specific organic compound as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by NFDRoman4328 (1.8k points)

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How does the addition of cholesterol to a lipid bilayer affect its structural properties and dynamics as demonstrated by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by Jeramy48117 (1.9k points)

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How does the addition of cholesterol affect the fluidity and stability of a lipid bilayer composed of phospholipids?

asked Feb 17 in Computational Chemistry by VirgilioAbe5 (1.9k points)

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How does the addition of a specific ligand affect the folding kinetics of a certain protein? Use molecular dynamics simulations of protein folding to investigate the effect of various concentrations of the ligand on the folding process of the protein.

asked Feb 17 in Computational Chemistry by CaraPrerauer (1.6k points)

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How does the addition of a certain amino acid residue affect the folding kinetics and stability of a particular protein, as determined by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by JordanHering (2.2k points)

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How does the addition of a solvent affect the folding of a particular protein, and what parameters can be modified to optimize the folding process in molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by Hanna191905 (2.0k points)

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How does the activation energy of a chemical reaction change with the addition of a catalyst, as predicted by quantum chemical calculations?

asked Feb 17 in Computational Chemistry by LucieFernand (2.0k points)

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How does the addition of a catalyst affect the energy barrier of a reaction mechanism and ultimately the rate of reaction, as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by KeriLundberg (2.0k points)

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1 answer 99 views

How does the active site of an enzyme influence the catalytic mechanism, and how can computational modeling be used to investigate this?

asked Feb 17 in Computational Chemistry by Alexis87J090 (1.6k points)

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How does the active site of an enzyme contribute to catalysis, and can computational models accurately predict and optimize enzyme activity through modifications to the active site?

asked Feb 17 in Computational Chemistry by NickEverett (1.6k points)

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How does the active site geometry of an enzyme impact the catalytic reaction mechanism?

asked Feb 17 in Computational Chemistry by VictorGanz19 (1.9k points)

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How does the activation energy of the C-H bond cleavage reaction in methane vary with increasing temperature, as determined through quantum chemical calculations?

asked Feb 17 in Computational Chemistry by MamieSanmigu (1.8k points)

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How does the acidity of zeolites affect their catalytic properties for cracking hydrocarbons? Use computational methods to determine the optimal acidity conditions for maximum hydrocarbon conversion in zeolite catalysts.

asked Feb 17 in Computational Chemistry by DominickArel (1.2k points)

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How does the acidity of zeolites affect their catalytic activity in organic reactions? Perform computational studies to investigate the relationship between the acidity of different zeolites and their ability to catalyze specific reactions.

asked Feb 17 in Computational Chemistry by FranY1408156 (2.2k points)

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How does the variation of Si/Al ratio affect the acidity of zeolites? Provide a computational study exploring the effects of Si/Al ratio on the acidic behavior of zeolites.

asked Feb 17 in Computational Chemistry by CletaF793120 (2.8k points)

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How does the distribution of aluminum and silicon atoms affect the acidity of zeolite catalysts in the conversion of methanol to hydrocarbons?

asked Feb 17 in Computational Chemistry by CorrinePerre (2.1k points)

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