Paper Report for: Wiesner_2005_Mil.Med.Sci.Lett_74_165
Reference
Title: Computer Modeling and Simulation - New Technologies in Development of Means against Combat Chemical Substances Wiesner J, Kriz Z, Kuca K, Jun D, Koca J Ref: Military Medical Science Letters, 74:165, 2005 : PubMed
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.
        
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Wiesner J, Kriz Z, Kuca K, Jun D, Koca J (2005) Computer Modeling and Simulation - New Technologies in Development of Means against Combat Chemical Substances Military Medical Science Letters74: 165-71
Wiesner J, Kriz Z, Kuca K, Jun D, Koca J (2005) Military Medical Science Letters74: 165-71