Recent questions in Computational Chemistry

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How can we use molecular dynamics simulations to analyze the structural and dynamic behavior of gold nanoparticles in different solvents, and how does it affect their properties?

asked Feb 13 in Computational Chemistry by RaulGalway75 (2.1k points)

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How do molecular dynamics simulations of lipid bilayers provide insight into the behavior and function of cell membranes? Provide a detailed analysis of the simulation results and their significance in understanding lipid bilayer structure and properties.

asked Feb 13 in Computational Chemistry by Makayla14235 (2.3k points)

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How can we use molecular dynamics simulations to study the protein folding process and predict the most stable conformation of a protein?

asked Feb 13 in Computational Chemistry by GeraldoSuffo (2.2k points)

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How do the molecular dynamics simulations of protein-ligand interactions provide insights into the binding mechanism and affinity of different ligands to a specific protein target?

asked Feb 13 in Computational Chemistry by MindyR870320 (1.6k points)

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How do molecular dynamics simulations help in understanding the effect of varying temperatures on the structural and dynamic properties of lipid bilayers?

asked Feb 13 in Computational Chemistry by MVCJohnnie50 (2.1k points)

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How can we use molecular dynamics simulations to analyze the interactions between a protein and its ligand, and what insights can we gain from this analysis to design better drugs?

asked Feb 13 in Computational Chemistry by LeaDoss42672 (1.8k points)

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How does Molecular Dynamics simulation help in studying the complex formation of host-guest systems in supramolecular chemistry?

asked Feb 13 in Computational Chemistry by Dannie89E20 (2.0k points)

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How can we use molecular docking studies to predict the binding affinity between two proteins involved in a disease pathway, and identify potential small molecule inhibitors to disrupt their interaction and potentially treat the disease?

asked Feb 13 in Computational Chemistry by BonnieSayre (2.1k points)

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How can we use molecular docking studies to predict the binding affinity and conformation of a specific protein-protein interaction and develop potential inhibitors for disease targets?

asked Feb 13 in Computational Chemistry by LeoQuinonez1 (1.9k points)

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How can we use molecular docking studies to optimize drug discovery by predicting the binding mode and affinity of a small molecule with its target protein?

asked Feb 13 in Computational Chemistry by LewisR691771 (1.8k points)

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How can we use molecular docking studies to identify potential inhibitors of protein-protein interactions involved in a specific disease pathway and design new drugs to target these interactions?

asked Feb 13 in Computational Chemistry by BlaineBeasle (2.0k points)

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How can we use molecular docking studies to identify potential inhibitors for a specific protein-protein interaction relevant in the treatment of a certain disease?

asked Feb 13 in Computational Chemistry by Courtney87O (1.8k points)

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1 answer 85 views

How can we use molecular docking studies to identify potential drug candidates for treating a specific disease?

asked Feb 13 in Computational Chemistry by GroverRamey (2.2k points)

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How can we use molecular docking studies to help identify potential drug candidates for inhibiting the activity of a specific enzyme involved in a disease pathway?

asked Feb 13 in Computational Chemistry by KatherineRei (1.9k points)

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How can we use molecular docking studies to identify potential drug candidates for a specific protein target involved in a disease?

asked Feb 13 in Computational Chemistry by LorenzaOrell (2.1k points)

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1 answer 81 views

How can we use molecular docking studies to design a more effective drug candidate for a specific protein target?

asked Feb 13 in Computational Chemistry by SommerBartos (1.8k points)

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1 answer 89 views

How can we use molecular docking simulations to identify potential inhibitors for the protein-protein interaction between BRCA1 and BARD1 in breast cancer?

asked Feb 13 in Computational Chemistry by CorineSasaki (1.8k points)

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1 answer 81 views

How can we use molecular docking studies to predict the binding affinity of two protein molecules and determine the key amino acid residues involved in the protein-protein interaction?

asked Feb 13 in Computational Chemistry by RileyStephen (1.8k points)

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1 answer 84 views

What is the effect of metal coordinative bonds on the adsorption properties of metal-organic frameworks used as adsorbents for gas separation applications, and how can computational studies help in predicting their optimal structures and properties?

asked Feb 13 in Computational Chemistry by ReinaldoBull (2.2k points)

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How do lipid bilayers behave under different conditions, such as temperature or pressure changes, in molecular dynamics simulations?

asked Feb 13 in Computational Chemistry by Bev611336790 (1.8k points)

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