Conformational studies have been carried out on the two different enantiomers of tabun at the density functional and second order Møller-Plesset perturbation levels of theory to generate low energy potential energy surfaces in the gas phase as well as in aqueous environment. The structures of the low energy conformers together with their molecular electrostatic potential surfaces have been compared with those of the non-aged acetylcholinesterase-tabun complex to locate the active conformer of this molecule.
Bibliographical noteFunding Information:
This research was supported in part by DOD through ERDC grant No. W912MZ-04-2-0002, and the Army High Performance Computing Research Center under the auspices of the Department of the Army, Army Research Laboratory cooperative agreement number DAAH04-95-2-0003/contract number DAAH04-95-C-0008. This work does not necessarily reflect the policy of the government, and no official endorsement should be inferred. We would like to thank the Mississippi Center for Supercomputing Research, Poznan and Wroclaw Supercomputing and Networking Centers, and the Interdisciplinary Center for Mathematical and Computational Modeling of Warsaw University for a generous allotment of computer time.