Pivotal role of water in terminating enzymatic function : a density functional theory study of the mechanism-based inactivation of cytochromes P450

• Main Authors: Hirao, Hajime, Cheong, Zhi Hao, Wang, Xiaoqing
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry::Physical chemistry
• Online Access: https://hdl.handle.net/10356/99761; http://hdl.handle.net/10220/17174
• Institution: Nanyang Technological University

The importance of the mechanism-based inactivation (MBI) of enzymes, which has a variety of physiological effects and therapeutic implications, has been garnering appreciation. Density functional theory calculations were undertaken to gain a clear understanding of the MBI of a cytochrome P450 enzyme...