Projector-based embedding eliminates density functional dependence for QM/MM calculations of reactions in enzymes and solution
Ranaghan, Kara Elizabeth, Shchepnovska, Darya, Bennie, Simon Jonathan, Lawan, Narin, Macrae, Stephen, Zurek, Jolanta, Manby, Frederick R., Mulholland, Adrian J.Language:
english
Journal:
Journal of Chemical Information and Modeling
DOI:
10.1021/acs.jcim.8b00940
Date:
February, 2019
File:
PDF, 1017 KB
english, 2019