Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.


Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of… (More)
DOI: 10.1021/acs.jctc.5b00078