Recent questions in Computational Chemistry

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1 answer 97 views

How to predict the binding affinity of a particular ligand to a protein target using molecular docking studies and how can this information be used for drug discovery?

asked Feb 14 in Computational Chemistry by LorenzoWooll (1.7k points)

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1 answer 101 views

How can we predict the absorption spectra of a molecule using quantum chemical calculations of excited states?

asked Feb 14 in Computational Chemistry by Miguel37A006 (2.3k points)

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1 answer 101 views

How does the organic functionalization of metal-organic frameworks affect their thermal, mechanical, and adsorption properties, and how can this information be used to design more efficient catalysts for various chemical reactions?

asked Feb 14 in Computational Chemistry by MarcyLowrie (2.3k points)

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1 answer 83 views

How do non-covalent interactions impact the stability of molecules and how can quantum chemical calculations be used to predict and analyze these interactions?

asked Feb 14 in Computational Chemistry by ClintCasiano (1.8k points)

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1 answer 103 views

How can we use Monte Carlo simulations to study the phase behavior of liquid crystals under different external conditions such as temperature, pressure, and electric fields?

asked Feb 13 in Computational Chemistry by ClaritaTrive (2.4k points)

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How do Monte Carlo simulations help us understand the behavior of liquid crystals at different temperatures and pressures? Specifically, how do the simulation results correlate with experimental observations of liquid crystal phase transitions?

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

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1 answer 101 views

How does the application of Monte Carlo simulations in Computational Chemistry assist in the determination of the phase diagrams of liquid crystals at different temperatures and pressures?

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

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1 answer 98 views

How does the use of Monte Carlo simulations improve our understanding of phase transitions in chemical systems?

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

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1 answer 84 views

How does the use of Monte Carlo simulations enhance the understanding of the mechanisms and kinetics of gas-phase reactions in atmospheric chemistry?

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

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1 answer 89 views

How to use Monte Carlo simulations to study the melting point of a certain metal or compound under various pressure conditions?

asked Feb 13 in Computational Chemistry by Anglea937174 (1.9k points)

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1 answer 87 views

How do the results of Monte Carlo simulations of phase transitions differ for different types of molecules, such as polar versus nonpolar molecules?

asked Feb 13 in Computational Chemistry by LeilaniPage7 (1.8k points)

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1 answer 88 views

How does the use of Monte Carlo simulations aid in understanding the behavior and properties of polymer systems in different conditions?

asked Feb 13 in Computational Chemistry by LeilaniPage7 (1.8k points)

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1 answer 81 views

How does Monte Carlo simulations accurately predict the phase transition temperature of a given substance, and what factors are taken into consideration during the simulation process?

asked Feb 13 in Computational Chemistry by Lula12H24597 (2.6k points)

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1 answer 103 views

How does Monte Carlo simulation help in understanding the phase transitions of a substance, and how can it be applied to predict the behavior of a liquid-solid transition of a molecule at different temperatures?

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

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1 answer 93 views

How does molecular weight affect the conformation of polymer chains in a Monte Carlo simulation?

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

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1 answer 95 views

What are the key factors that contribute to the stability of beta-sheet structures in protein folding, as revealed by molecular dynamics simulations?

asked Feb 13 in Computational Chemistry by HildredU3922 (1.9k points)

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1 answer 89 views

How do the properties of lipid bilayers change in response to changes in temperature and composition, as predicted by molecular dynamics simulations?

asked Feb 13 in Computational Chemistry by RafaelBarrow (1.7k points)

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1 answer 90 views

How do the molecular dynamics simulations of protein-ligand interactions help in designing new drugs with improved potency and selectivity?

asked Feb 13 in Computational Chemistry by JamiFreame70 (1.7k points)

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1 answer 93 views

How does the application of molecular dynamics simulations aid in the study of protein folding dynamics, and how can the knowledge obtained from these simulations be applied to developing novel therapeutics for protein-misfolding diseases?

asked Feb 13 in Computational Chemistry by ErickB565479 (1.8k points)

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1 answer 96 views

How can we use molecular dynamics simulations to predict the binding affinities of different ligands to a target protein and ultimately design more efficient drugs with high affinity and specificity towards their target?

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

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