Publication details
Počítačové modelování a simulace - nové technologie při vývoji prostředkůproti chemickým bojovým látkám
| Title in English | Computer modeling and simulations - the new technologies in the development of means againts chemical warfare agents |
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| Authors | |
| Year of publication | 2005 |
| Type | Article in Periodical |
| Magazine / Source | Voj. zdrav. listy |
| MU Faculty or unit | |
| 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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