Before revision:  Here, we leverage these GPU-accelerated quantum chemistry methods to investigate catalytic properties in catechol O-methyltransferase  . Using QM regions ranging in size from the reactant only (63 atoms) up to nearly one-third of the entire protein (940 atoms), we show that convergence of properties such as the activation energy of the catalyzed reaction can be quite slow.
After revision:  Here, we leverage these GPU-accelerated quantum chemistry methods to investigate catalytic properties in catechol O-methyltransferase , a representative example of a methyltransferase critical to human health . Using QM regions ranging in size from the reactant only (63 atoms) up to nearly one-third of the entire protein (940 atoms), we show that convergence of properties such as the activation energy of the catalyzed reaction can be quite slow.