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Recent questions in Computational Chemistry
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How does the enzyme's active site structure affect the reaction mechanism and rate? Use computational studies to analyze the enzyme catalysis of a specific enzyme and propose potential modifications to optimize catalytic activity.
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Feb 13
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Computational Chemistry
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How do the electrostatic interactions between charged molecules affect the formation of supramolecular complexes in solution, and how can computational studies be used to explore the thermodynamics and kinetics of these processes?
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Feb 13
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Computational Chemistry
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LizaSwenson
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What is the nature of electronic excitations in a given molecule, and what is the mechanism of excited state dynamics, as predicted by ab initio calculations?
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Feb 13
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Computational Chemistry
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LynwoodLundg
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What is the effect of doping metal oxides with transition metals on the electronic properties of the material using density functional theory calculations?
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Feb 12
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Computational Chemistry
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What is the effect of doping a graphene sheet with boron and nitrogen atoms using DFT calculations on its electronic properties, specifically on its band gap?
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Feb 12
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Computational Chemistry
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EmelyColton2
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What is the effect of doping a graphene sheet with boron and nitrogen atoms on its electronic properties as predicted by density functional theory calculations?
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Feb 12
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Computational Chemistry
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FranziskaEve
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How do different types of DNA-protein interactions affect the stability and flexibility of the DNA molecule, as observed through molecular dynamics simulations?
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Feb 12
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Computational Chemistry
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Marlene31P52
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How do different types of DNA-protein interactions affect the stability and dynamics of the protein-DNA complex in molecular dynamics simulations?
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Feb 12
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Computational Chemistry
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CharmainHers
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How do different types of cholesterol molecules affect the stability and structure of lipid bilayers in molecular dynamics simulations?
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Feb 12
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Computational Chemistry
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FaustinoBon9
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How do different types of amino acid residues affect the stability and conformational changes in DNA-protein complexes during molecular dynamics simulations?
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Feb 12
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Computational Chemistry
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KristeenBras
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How do different substrate binding modes affect the efficiency of enzyme catalysis? Use computational techniques to explore and compare the catalytic activity of enzymes with different substrate binding modes.
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Feb 12
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Computational Chemistry
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Valeria1137
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How do different mutations affect the stability and flexibility of the DNA-protein complex in molecular dynamics simulations?
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Feb 12
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Computational Chemistry
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Dylan31U6281
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How do different functional groups affect the surface properties, such as adsorption energy and surface coverage, of metal substrates using density functional theory calculations?
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Feb 12
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Computational Chemistry
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DarioLoftin2
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How do different electronic transitions affect the excited state dynamics of a system, and how can we predict these dynamics using ab initio calculations in computational chemistry?
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Feb 12
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Computational Chemistry
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LavadaKissne
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How do different chemical functional groups affect the electronic properties and reactivity of surfaces in catalytic reactions, as determined by density functional theory calculations?
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Feb 12
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Computational Chemistry
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Leif76792351
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What is the critical temperature of a Lennard-Jones fluid that exhibits a vapor-liquid phase transition at a pressure of 1 bar, using Monte Carlo simulations?
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Feb 12
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Computational Chemistry
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ClaritaTrive
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Using computational chemistry, how can we design an enzyme that can efficiently catalyze the conversion of a specific substrate into a desired product?
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Feb 12
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Computational Chemistry
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AugustBranno
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2.5k
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162
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How does the electronic band structure of a material change with different dopants, as predicted by Density Functional Theory calculations?
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Feb 12
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Computational Chemistry
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NorineFelici
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1.8k
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1
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164
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What electronic transport properties can be predicted accurately through the use of Density Functional Theory calculations in organic photovoltaics, and how do these properties affect the overall efficiency of these devices?
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Feb 12
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Computational Chemistry
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SherrylIwz83
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How does the density functional theory predict the electronic transport properties of a given material and what factors influence the conductivity of the material?
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Feb 12
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Computational Chemistry
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EloiseGrimm2
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Recent questions in Computational Chemistry
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