Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations
Sebastián Martínez Rojas, Oscar Parravicini, Marcela Vettorazzi, Rodrigo D. Tosso, Adriana Garro, Lucas Gutiérrez, Sebastián A. Andújar, Ricardo D. Enriz
Topics & Concepts
ChemistryMolecular dynamicsLigand (biochemistry)Computational chemistryAtoms in moleculesMoleculeChemical physicsReceptorBiochemistryOrganic chemistryComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesReceptor Mechanisms and Signaling