Recent questions in Computational Chemistry

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How can computational chemistry be used to optimize the synthesis of metal-organic frameworks for improved gas storage and separation?

asked Feb 5 in Computational Chemistry by Linwood6326 (2.3k points)

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1 answer 93 views

How can computational chemistry be used to determine the binding affinity between a host molecule and guest molecules in supramolecular chemistry?

asked Feb 5 in Computational Chemistry by VallieSwaffo (1.7k points)

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How can computational chemistry be used for molecular docking studies to identify potential drug candidates that bind to a target receptor with high affinity and specificity?

asked Feb 5 in Computational Chemistry by FBUToni29827 (2.2k points)

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How can computational chemistry and molecular docking studies be applied to identify potential drug candidates for the treatment of cancer?

asked Feb 5 in Computational Chemistry by BlaineBeasle (2.0k points)

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How can computational methods be used to design and predict the properties of supramolecular assemblies formed by organic molecules?

asked Feb 5 in Computational Chemistry by LethaWinfrey (1.7k points)

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How can computational chemistry tools be used to identify novel inhibitors for specific protein-protein interactions involved in a certain disease pathway? Specifically, using molecular docking studies, can the interactions between the two proteins be analyzed and potential small molecule inhibitors be identified and characterized for their efficacy and specificity?

asked Feb 5 in Computational Chemistry by KreogMoore5 (6.4k points)

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1 answer 92 views

How can computational chemistry be used to study protein-protein interactions and lead to the discovery of potential inhibitors for disease-related interactions? Specifically, can molecular docking studies be used to predict the binding affinity and selectivity of a small molecule inhibitor to a protein-protein interface involved in a particular disease pathway?

asked Feb 5 in Computational Chemistry by AltonDurden (2.1k points)

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1 answer 99 views

How can computational chemistry be used to predict the binding affinity and selectivity of small molecule inhibitors targeting the interaction between two specific proteins? Compare and contrast the accuracy and limitations of various molecular docking methods in predicting the binding modes and energies of protein-protein interaction inhibitors.

asked Feb 5 in Computational Chemistry by NFDRoman4328 (1.8k points)

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1 answer 102 views

How can computational chemistry be used to optimize the synthesis of metal-organic frameworks for improved gas storage and separation?

asked Feb 5 in Computational Chemistry by BarryEisenbe (2.3k points)

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1 answer 90 views

How can computational chemistry be used to determine the binding affinity between a host molecule and guest molecules in supramolecular chemistry?

asked Feb 5 in Computational Chemistry by JeffreyCone5 (1.7k points)

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1 answer 87 views

How can computational chemistry be used for molecular docking studies to identify potential drug candidates that bind to a target receptor with high affinity and specificity?

asked Feb 5 in Computational Chemistry by MaddisonMont (1.9k points)

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1 answer 96 views

How can computational chemistry and molecular docking studies be applied to identify potential drug candidates for the treatment of cancer?

asked Feb 5 in Computational Chemistry by RichelleVerr (2.1k points)

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1 answer 101 views

How can quantum chemical calculations help explain the strength and stability of non-covalent interactions between molecules such as hydrogen bonding, van der Waals forces, and π-π stacking in biological systems? Provide specific examples from published literature where these calculations have been used to investigate non-covalent interactions in biomolecules such as proteins, nucleic acids, or carbohydrates.

asked Feb 5 in Computational Chemistry by EnriquetaDam (2.3k points)

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1 answer 107 views

How can quantum chemical calculations be effectively used to predict and analyze the strength and nature of non-covalent interactions, such as hydrogen bonding or van der Waals interactions, between molecules in a complex chemical system?

asked Feb 5 in Computational Chemistry by RodolfoKello (2.0k points)

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1 answer 106 views

How can molecular dynamics simulations of protein folding be used to predict the stability and behavior of proteins in different environments? Specifically, how do changes in temperature and pH affect the folding process and overall stability of proteins? Can these simulations be used to design more stable proteins for use in biotechnology and medicine?

asked Feb 5 in Computational Chemistry by ChasityBelli (2.2k points)

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1 answer 96 views

How can molecular dynamics simulations help in understanding the folding mechanism of a protein? Provide a step-by-step analysis of the simulation process and explain how the output data can be interpreted to study protein folding.

asked Feb 5 in Computational Chemistry by FlorianRegis (2.0k points)

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1 answer 99 views

How can molecular dynamics simulations be used to understand the mechanical and thermal properties of gold nanoparticles? What is the effect of nanoparticle size and shape on these properties?

asked Feb 5 in Computational Chemistry by LeeAlder0448 (1.5k points)

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1 answer 93 views

How can molecular dynamics simulations be used to study the effects of temperature on lipid bilayers and their properties?

asked Feb 5 in Computational Chemistry by LXJGinger283 (2.2k points)

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1 answer 97 views

How can molecular dynamics simulations be used to predict the folding pathway and stability of a specific protein?

asked Feb 5 in Computational Chemistry by ErikGendron8 (1.4k points)

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1 answer 98 views

How can molecular dynamics simulations be used to predict the folding mechanism and stability of a specific protein under different environmental conditions?

asked Feb 5 in Computational Chemistry by JanisButterf (2.1k points)

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