Advances in In Silico Research on Nerve Agents



Nerve-agents (NAs) are toxic environment contaminants causing massive health hazard to the plant, animal, and civilian populations. Moreover, these materials have the properties of adsorption on various artificial surfaces which include cement, paints, metal oxides and clay minerals. These adsorption properties also threaten long-lasting toxic after-effects of NA exposure to the environment. Modeling these diverse NA-exposure characteristics through computational techniques has been always of great importance because of the restrictions in using such materials directly in the experiments due to their high toxicity. The present review discusses the recent advancements in the in silico research of NA, which include their conformational, biological and surface-occlusion properties. There are some positive sides of NA-adsorption also. The adsorption properties of NAs on oxide surfaces are used as binder to remove and subsequently deactivate them through chemical treatments. Moreover, NA adsorption on various surfaces is also useful to design materials to detect those agents using spectroscopic techniques. The present review also discusses the theoretical advancements in these directions in details. All of these discussions are mostly based on the results of the state of the art quantum-chemical computations. Related experimental results are also discussed to validate the results from such theoretical approaches.


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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  1. 1.Department of Chemistry and BiochemistryJackson State UniversityJacksonUSA
  2. 2.Institute of Physical and Theoretical ChemistryWroclaw University of TechnologyWroclawPoland
  3. 3.Department of Chemistry and Biochemistry, Interdisciplinary Center for NanotoxicityJackson State UniversityJacksonUSA

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