Počítačové modelování a simulace - nové technologie při vývoji prostředkůproti chemickým bojovým látkám

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Title in English Computer modeling and simulations - the new technologies in the development of means againts chemical warfare agents
Authors

WIESNER Jiří KŘÍŽ Zdeněk KUČA Kamil JUN Daniel KOČA Jaroslav

Year of publication 2005
Type Article in Periodical
Magazine / Source Voj. zdrav. listy
MU Faculty or unit

Faculty of Informatics

Citation
Field Physical chemistry and theoretical chemistry
Keywords computational chemistry;computer modeling;molecular dynamics;MD;docking;reaction coordinate driving;acetycholinesterase;AChE;reactivation;nerve agent;irreversible inhibition;sarin;soman;tabun;VX;oxime
Description This article tries to show new approaches to development of acetylcholinesterase reactivators. These approaches are methods of computational chemistry, namely: docking, molecular dynamics and quantum-chemistry calculations. It is possible to elucidate structural changes during reactivation with the help of these methods and energetical characteristics of the whole process are also available. As common in computational chemistry, the transition state structure is the most valuable information with respect to the reactivation reaction.
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