Recent questions in Computational Chemistry

0 votes

1 answer 185 views

What is the density functional theory calculation prediction for the electronic transport properties (conductance and current-voltage curves) of a graphene nanoribbon with zigzag edges, and how does it compare to experimental measurements?

asked Feb 12 in Computational Chemistry by GarnetFjo447 (1.8k points)

0 votes

1 answer 106 views

How does the density functional theory calculations of electronic properties of materials change when the applied external electric field increases or decreases? Provide key factors that can affect the accuracy of the electronic property predictions.

asked Feb 12 in Computational Chemistry by RamiroShockl (2.3k points)

0 votes

1 answer 130 views

How does the electronic structure of a crystal of gold differ from that of a crystal of silver, as determined using density functional theory calculations?

asked Feb 12 in Computational Chemistry by ClairWaite7 (1.8k points)

0 votes

1 answer 164 views

How do the density functional theory calculations predict changes in the surface properties of a metal with the addition of a certain amount of a dopant element?

asked Feb 12 in Computational Chemistry by KatjaQuinone (2.1k points)

0 votes

1 answer 161 views

Using Density functional theory calculations, analyze the surface properties of a metallic catalyst and provide a detailed explanation of its reactivity towards hydrogen gas.

asked Feb 12 in Computational Chemistry by DelorasGaise (1.9k points)

0 votes

1 answer 92 views

How does the band gap of a semiconductor material change with its doping concentration, as predicted by density functional theory calculations?

asked Feb 12 in Computational Chemistry by BradyFlo6479 (2.5k points)

0 votes

1 answer 174 views

How does the electronic structure of a copper atom change when it forms a bond with an oxygen atom using Density Functional Theory calculations?

asked Feb 12 in Computational Chemistry by NilaBody107 (1.7k points)

0 votes

1 answer 142 views

How can we utilize density functional theory calculations to determine the surface energy and surface tension of a metal oxide material?

asked Feb 12 in Computational Chemistry by DeloresQ3217 (1.6k points)

0 votes

1 answer 101 views

How does the density functional theory calculations explain the catalytic activity of transition metal nanoparticles in the oxygen reduction reaction?

asked Feb 12 in Computational Chemistry by TrevorE07525 (2.2k points)

0 votes

1 answer 132 views

How does the computational simulation of enzyme catalysis help in predicting the reaction mechanisms involved and identifying the key intermediates?

asked Feb 12 in Computational Chemistry by CamillePiazz (1.8k points)

0 votes

1 answer 85 views

How does computational modeling help in understanding enzyme catalysis and designing more efficient enzyme inhibitors?

asked Feb 12 in Computational Chemistry by ElmoMcColl39 (1.7k points)

0 votes

1 answer 82 views

How does the computational modeling of enzyme catalysis help in understanding the underlying reaction mechanisms and in designing more efficient enzyme-based reactions for industrial processes?

asked Feb 12 in Computational Chemistry by YOKIva496594 (2.6k points)

0 votes

1 answer 145 views

How does the computational modeling of enzyme catalysis provide information on the reaction mechanism and active site of the enzyme?

asked Feb 12 in Computational Chemistry by LidiaBautist (1.4k points)

0 votes

1 answer 121 views

How does computational modeling aid in understanding the mechanism of enzyme catalysis, and what insights can be gained through this approach?

asked Feb 12 in Computational Chemistry by GingerJ92570 (1.6k points)

0 votes

1 answer 114 views

How can we use computational methods to predict the adsorption properties of metal-organic frameworks?

asked Feb 12 in Computational Chemistry by TimNakamura (2.0k points)

0 votes

1 answer 160 views

How does the computational analysis of enzyme catalysis aid in the discovery of potential drug targets for the treatment of diseases? Use examples of specific enzymes and diseases to support your answer.

asked Feb 12 in Computational Chemistry by OtisBrumbaug (1.8k points)

0 votes

1 answer 149 views

How can the protein-protein interactions between a specific target protein and its interacting partner be better understood and potentially manipulated for therapeutic purposes using computational molecular docking studies?

asked Feb 10 in Computational Chemistry by JackH2065356 (1.1k points)

0 votes

1 answer 89 views

How can the molecular docking technique be utilized to study the protein-protein interactions involved in a specific enzymatic reaction within a cellular pathway? Specifically, investigate the docking potential of the catalytic subunit of protein kinase A with the regulatory subunit of the same enzyme to understand the mechanism of cAMP-dependent signal transduction.

asked Feb 10 in Computational Chemistry by TawannaPigot (1.5k points)

0 votes

1 answer 84 views

How can the molecular docking technique be used to predict the binding affinity of a new drug to its target protein in the process of drug discovery?

asked Feb 10 in Computational Chemistry by LavernEcm901 (1.8k points)

0 votes

1 answer 88 views

How can the molecular docking technique be applied to predict the binding affinity of two protein molecules in a protein-protein interaction?

asked Feb 10 in Computational Chemistry by SusannahCrow (2.4k points)

Recent questions in Computational Chemistry

Categories