Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. - Kara E. Ranaghan; Darya Shchepanovska; Simon J. Bennie; Narin Lawan; Stephen J. Macrae; Jolanta Zurek; Frederick R. Manby; Adrian J. Mulholland (J. Chem. Inf. Model., 2019)

QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase. - Narin Lawan; Ruchanok Tinikul; Panida Surawatanawong; Adrian J. Mulholland; Pimchai Chaiyen (J. Chem. Inf. Model., 2022)