Recent questions in Computational Chemistry

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How does the strength and specificity of noncovalent interactions, such as hydrogen bonding and π-stacking, affect the formation and stability of supramolecular assemblies at the molecular level?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the strength and nature of non-covalent interactions vary between different types of molecules, and how can quantum chemical calculations be used to predict these interactions?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the strength and direction of intermolecular interactions affect the formation of supramolecular assemblies, and what computational tools and techniques can be used to study and predict these phenomena?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the speed of a molecular dynamics simulation of protein folding affect the accuracy of the results?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the specific sequence of DNA affect its interaction with a specific protein in a molecular dynamic simulation?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the specific DNA sequence affect the binding affinity and dynamics of a protein to DNA in a specific region of the genome, and can this be predicted using molecular dynamics simulations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the specific amino acid sequence of a protein affect its binding affinity and conformational changes when interacting with a DNA molecule, as observed through molecular dynamics simulations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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What is the effect of the size and shape of a solute molecule on its solubility in a liquid crystal solvent as determined by Monte Carlo simulations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of the polymer chain affect its conformations in a Monte Carlo simulation?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of the basis set affect the accuracy of ab initio calculations of molecular properties, such as molecular dipole moments or molecular energies?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of gold nanoparticles affect their stability under different temperature and pressure conditions, and how can molecular dynamics simulations be used to predict these stability patterns?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of a molecule affect its geometric and electronic structure, as determined by ab initio calculations of its molecular properties?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of a metal nanoparticle affect its surface properties when studied using density functional theory calculations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of a gold nanoparticle affect its surface reactivity in solution as determined by molecular dynamics simulations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size of a gold nanoparticle affect its surface chemistry and reactivity in a water environment as simulated through molecular dynamics simulations?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of nanoparticles affect the phase transition behavior of a substance, and how can Monte Carlo simulations be used to predict and understand these effects?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of metal ions affect the stability and selectivity of metal-organic frameworks?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of metal ions affect the structure and stability of metal-organic frameworks?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of host molecules affect their ability to bind with guest molecules in supramolecular systems, and how can computational methods be used to study and predict these interactions?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

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How does the size and shape of a gold nanoparticle affect its stability under different environmental conditions, and how can molecular dynamics simulations be used to study these interactions?

asked Feb 25 in Computational Chemistry by TheScientist (138k points)

Recent questions in Computational Chemistry

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