LAUSR

Abstract β-cyclodextrins (β-CDs) are able to trap and hydrolyze certain nerve agents such as sarin. Herein, we studied the host-guest interactions of sarin with β-CD by performing quantum mechanical (QM) calculations and molecular dynamics (MD) simulations. The calculated results indicated that the stable inclusion complex can be formed in both vacuum and water. Also, dynamic and structural parameters revealed that the intramolecular hydrogen bonds and van der Waals interactions effectively help to maintain the stability of the sarin structure within the β-CD cavity. More importantly, it was shown that how the interactions of host’ components with phosphorus and fluorine of sarin can help to hydrolysis and thus detoxify sarin.