Recent questions in Computational Chemistry

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How does the binding affinity between a specific protein and ligand change with respect to the surrounding temperature and solvent conditions, as revealed by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by OrvalLasley3 (2.1k points)

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How does the binding affinity between a specific protein and its ligand vary with temperature, and how can molecular dynamics simulations be used to predict and understand these changes?

asked Feb 17 in Computational Chemistry by Courtney87O (1.8k points)

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How does the binding affinity between a protein and ligand change with varying pH levels? Use molecular dynamics simulations to investigate this interaction and determine the effects of ionization on the stability of the protein-ligand complex.

asked Feb 17 in Computational Chemistry by MalloryMarco (1.3k points)

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How does the binding affinity between a protein and a small molecule ligand change when the temperature is increased in a molecular dynamics simulation?

asked Feb 17 in Computational Chemistry by EdithLindt35 (1.6k points)

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How does the binding affinity between a protein and a ligand change with varying temperature in molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by AnaYdc643424 (1.8k points)

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How does the binding affinity between a protein and a ligand change when specific amino acid residues in the protein are mutated, and how can molecular dynamics simulations be used to predict and analyze these changes?

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

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How does the binding affinity between a protein and a ligand change when the temperature is increased using molecular dynamics simulations?

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

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How does the behavior of a polymer system change as the concentration of solvent molecules is varied using Monte Carlo simulations?

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

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How does the band gap of a semiconductor material change when doping with impurities such as boron or phosphorus, as predicted by density functional theory calculations?

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

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How does the band gap of a material vary with respect to the change in lattice parameter using density functional theory (DFT) calculations?

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

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How does the band gap of a material change when the size of the unit cell is varied using density functional theory calculations?

asked Feb 17 in Computational Chemistry by TawannaPigot (1.5k points)

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How does the atomic structure of metal-organic frameworks affect the adsorption of gases, and what computational methods can be used to accurately model and predict their behavior?

asked Feb 17 in Computational Chemistry by IvaHaugh7017 (2.1k points)

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How does the amino acid sequence of a protein influence its folding pathway and the stability of the 3D structure, as predicted by molecular dynamics simulations?

asked Feb 17 in Computational Chemistry by AveryJoris20 (2.0k points)

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How does the amino acid sequence affect the folding mechanism of proteins, and can molecular dynamics simulations provide insights into the folding pathway and determine the stability of the folded structure?

asked Feb 17 in Computational Chemistry by EttaKee54894 (2.1k points)

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How does the amino acid composition affect the folding pathway of a specific protein molecule in Molecular Dynamics Simulations?

asked Feb 17 in Computational Chemistry by SherrylIwz83 (2.0k points)

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How does the adsorption of water molecules on the surface of a metal oxide material vary with changes in its surface morphology and functional groups, as predicted by density functional theory calculations?

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

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What are the effects of surface defects on the adsorption of CO molecules on a Pt (111) surface, as predicted by density functional theory calculations?

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

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How does the adsorption energy of CO on metal surfaces vary with surface composition, and how can this information be utilized to optimize catalysts for CO conversion reactions using Density Functional Theory calculations?

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

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How does the adsorption energy of a nitrogen molecule on the surface of a metal catalyst change with the addition of a small amount of a second metal dopant, as predicted by density functional theory calculations?

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

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How does the adsorption energy of a molecule on a metal surface vary with changes in the size and electronic structure of the molecule, as predicted by density functional theory calculations?

asked Feb 17 in Computational Chemistry by MirtaBly0080 (2.0k points)

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