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Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

✍ Scribed by Ryde, Ulf; Mata, Ricardo A.; Grimme, Stefan


Book ID
120040086
Publisher
Royal Society of Chemistry
Year
2011
Tongue
English
Weight
769 KB
Volume
40
Category
Article
ISSN
1477-9226

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The development of a simple empirical sc
✍ Hans-Joachim BΓΆhm πŸ“‚ Article πŸ“… 1994 πŸ› Springer Netherlands 🌐 English βš– 992 KB

A new simple empirical function has been developed that estimates the free energy of binding for a given protein-ligand complex of known 3D structure. The function takes into account hydrogen bonds, ionic interactions, the lipophilic protein-ligand contact surface and the number of rotatable bonds i