Search results for "Modelos Moleculares"

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A Computational Study of the Protein-Ligand Interactions in CDK2 Inhibitors: Using Quantum Mechanics/Molecular Mechanics Interaction Energy as a Pred…

2006

ABSTRACT: We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N2 -substituted 6-cyclohexylmethoxypurine scaffold. The computational results in this work show that the QM/MM interaction energy is strongly correlated to the biological activity and can be used as a predictor, at least within a family of substrates. A detailed analysis of the protein-ligand structures obtained from molecular dynamics simulations shows specific interactions within the active site that, in some cases, have not been reported before to our knowledge. The computed interaction …

Models MolecularWork (thermodynamics)Protein ConformationBiophysicsBiophysical Theory and ModelingMechanicsMolecular mechanicssymbols.namesakeMolecular dynamicsProtein structureSimulación por ComputadorDiseño de FármacosModelos QuímicosUnión ProteicaQuantum mechanicsModelos MolecularesConformación ProteicaComputer SimulationProtein Kinase InhibitorsBinding SitesbiologyChemistryCyclin-Dependent Kinase 2Active siteInteraction energyModels ChemicalPurinesDrug Designsymbolsbiology.proteinQuantum Theoryvan der Waals forceQuinasa 2 Dependiente de la CiclinaProtein BindingProtein ligandBiophysical Journal
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