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A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase
Fecha de emisión
2019
Autor(es)
DOI
10.1007/s00894-019-4066-8
Temas
QM-system size
QMMM
SOD1
copper zinc superoxid...
zinc
copper
protein binding
superoxide dismutase
Article
dissociation
energy
geometry
priority journal
quantum mechanics
chemistry
conformation
molecular dynamics
quantum theory
Copper
Molecular Conformatio...
Molecular Dynamics Si...
Protein Binding
Quantum Theory
Superoxide Dismutase
Zinc
Archivo(s)