Recent questions in Computational Chemistry

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How does the choice of exchange-correlation functional affect the calculation of electronic transport properties in density functional theory simulations of a specific material?

asked Feb 18 in Computational Chemistry by TrinaLain087 (1.7k points)

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How does the choice of exchange-correlation functional affect the calculated electronic transport properties in density functional theory simulations of a particular molecule?

asked Feb 18 in Computational Chemistry by KristeenN708 (2.1k points)

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How does the choice of basis set affect the accuracy of density functional theory calculations of the electronic properties of transition metal compounds?

asked Feb 18 in Computational Chemistry by RandolphNola (1.8k points)

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How does the changing temperature affect the folding and unfolding of a specific protein structure and what impact does this have on its stability, using molecular dynamics simulations?

asked Feb 18 in Computational Chemistry by JamalMcCloug (2.2k points)

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How does the change in pH affect the folding of a specific protein, as determined through molecular dynamics simulations?

asked Feb 18 in Computational Chemistry by MadeleineCat (1.5k points)

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How does the chain length of a polymer affect its properties such as radius of gyration and viscosity? Use Monte Carlo simulations to analyze different chain lengths and predict the behavior of the polymer under different conditions.

asked Feb 18 in Computational Chemistry by Mose2866156 (1.6k points)

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How does the catalytic mechanism of the enzyme aldolase differ from a synthetic aldol reaction, based on computational studies of enzyme catalysis?

asked Feb 18 in Computational Chemistry by ModestaDavey (1.6k points)

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How does the catalytic activity of enzymes change when the temperature and pH of the reaction environment are altered, as determined through computational modeling and simulation?

asked Feb 18 in Computational Chemistry by TracieM73151 (2.5k points)

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1 answer 92 views

How does the catalytic activity of a metal cluster catalyst change when the size of the cluster is modified? Use density functional theory calculations to investigate and provide a detailed explanation.

asked Feb 18 in Computational Chemistry by Phillipp57B1 (2.3k points)

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How does the calculated dipole moment of a molecule using ab initio methods compare to the experimentally determined dipole moment?

asked Feb 18 in Computational Chemistry by AliceW140134 (2.0k points)

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How does the binding of substrates to the active site of an enzyme affect the catalytic reaction rate? Use computational chemistry methods to compare the reaction rate of a free substrate versus a substrate that is bound to the enzyme's active site.

asked Feb 17 in Computational Chemistry by Maura45O7086 (2.5k points)

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How does the binding of a histone protein affect the dynamics and stability of DNA in a nucleosome structure, and how can molecular dynamics simulations be used to better understand this interaction?

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

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1 answer 89 views

How does the binding of a specific protein to DNA affect its structure and dynamics, and how can we use molecular dynamics simulations to explore the underlying molecular mechanisms of this interaction?

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

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How does the binding of a small molecule inhibitor affect the conformational dynamics of a protein target, as revealed by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by SergioCrews1 (1.9k points)

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How does the binding energy of a transition metal complex change as the metal's oxidation state increases, as determined by ab initio calculations?

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

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1 answer 85 views

How does the binding affinity of protein-protein interactions change when using various ligands in molecular docking studies, and can these differences be used to design more effective drugs to treat specific diseases?

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

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1 answer 81 views

How does the binding affinity of an inhibitor molecule with a protein target change when the temperature and pH of the system are varied, as determined by a molecular dynamics simulation?

asked Feb 17 in Computational Chemistry by Marilynn3793 (2.1k points)

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1 answer 81 views

How does the binding affinity of a specific protein to DNA change in the presence of an external factor, such as a small drug molecule or a change in pH, as determined by molecular dynamics simulations?

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

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How does the binding affinity of a protein-ligand complex change with varying pH values using molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by Dannie89E20 (2.0k points)

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How does the binding affinity between two proteins affect the success rate of protein-protein interaction inhibitors designed using molecular docking studies?

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

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