A study of hydrogen bond effects on the oxygen, nitrogen, and hydrogen electric field gradient tensors in the active site of human dehydroepiandrosterone sulphotransferase: A density-functional theory based treatment

There is a linear correlation between the calculated QCC (17O) values and Fock matrix elements of nB → σAH∗ charge transfer interactions in the active site of human dehydroepiandrosterone sulphotransferase (SULT2A1/DHEA).59