“…It has been used in several studies. 16,17,18,19,20,21,22,23,24,25 Several other groups have developed extensions to this theory, as well as other methods to calculate the RE at various levels of theory, including MM, QM/MM, and QM. 20,21,23,26 In particular, it has been shown that the RE in a protein can be estimated from QM or QM/MM calculations on snapshots from classical MD simulations.…”