Wiesner_2005_Mil.Med.Sci.Lett_74_165

Reactivation process, when catalytical potency to the inhibited serine protease is returned, has been known for a long time. Unfortunately, no single acetylcholinesterase (AChE) reactivator able to reactivate sufficiently AChE inhibited by all nerve agents (sarin, cyclosarin, soman, tabun or VX) has been used. Attempts to find such a compound were based on experimental methods only. However, structural aspects of reactivation examined by computer methods have not been explained till now. In this article, chemical reaction (reactivation) is described using the broad range of computer chemistry methods that is necessary for solving structural and energetical aspects of the whole process.