Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate Off-Target Effects. - Yazdan Maghsoud; Vindi M. Jayasinghe-Arachchige; Pratibha Kumari 003; G. Andrés Cisneros; Jin Liu 005 (J. Chem. Inf. Model., 2023)