Molecular dynamics to combat chemical terrorism: PCCP article in Chemistry World

Computers can make finding new ways of decontaminating the deadliest known chemicals safer and easier, according to US researchers.

VX (O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate), made infamous by the 1996 Nicolas Cage film The Rock, is the most toxic nerve agent known and is also highly persistent. Although banned by the Chemical Weapons Convention, it is still important to understand and find new decontamination pathways to counter the threat of terrorism. However, traditionally, this is a very hazardous endeavour.

Interested to know more? Read the full article in Chemistry World here…

PCCP paper:
First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers
Richard Gee ,  I-Feng William Kuo ,  Sarah C. Chinn and Ellen Raber
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23126C

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