How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events

Here, we introduce a novel computational method to identify the protein substructures most likely to support the functionally oriented structural deformations that occur upon ligand-binding. To this aim, we study the modulation of protein energetics along the trajectory of a molecular dynamics simul...

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Veröffentlicht in:	Journal of chemical theory and computation 2018-11, Vol.14 (11), p.5992-6001
Hauptverfasser:	Morra, Giulia, Meli, Massimiliano, Colombo, Giorgio
Format:	Artikel
Sprache:	eng
Schlagworte:	Adaptive sampling Clustering Computer simulation Couplings Deformation Dismantling Ligands Modulation Molecular dynamics Proteins Residues Substructures Time dependence Trajectories
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