It was reported that the substrate-bound of the human ferrochelatase possesses a “closed” active site conformation while the substrate-free enzyme has an
Enzymatic catalysis and photoinduced excited-state dynamics of DNA nucleobases have attracted considerable interest over the past decades.Using ab initio QM
Despite several decades' intensive efforts,the development of accurate protein force fields remains as a major challenge.1 There are two key issues:(1)How t