Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

Yuliya Paukku; Andrea Michalkova; D. Majumdar; Jerzy Leszczynski

doi:10.1016/j.cplett.2006.02.068

Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

Yuliya Paukku, Andrea Michalkova, D. Majumdar, Jerzy Leszczynski

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	317-322
Number of pages	6
Journal	Chemical Physics Letters
Volume	422
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.02.068
State	Published - May 10 2006

Bibliographical note

Funding 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.

Access

10.1016/j.cplett.2006.02.068

Cite this

@article{839ca055554043ba81dcb6f1f3cd2a3f,

title = "Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity",

abstract = "Conformational studies have been carried out on the two different enantiomers of tabun at the density functional and second order M{\o}ller-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.",

author = "Yuliya Paukku and Andrea Michalkova and D. Majumdar and Jerzy Leszczynski",

note = "Funding 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.",

year = "2006",

month = may,

day = "10",

doi = "10.1016/j.cplett.2006.02.068",

language = "English (US)",

volume = "422",

pages = "317--322",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-6",

}

TY - JOUR

T1 - Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

AU - Paukku, Yuliya

AU - Michalkova, Andrea

AU - Majumdar, D.

AU - Leszczynski, Jerzy

N1 - Funding 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.

PY - 2006/5/10

Y1 - 2006/5/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33646147574&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33646147574&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.02.068

DO - 10.1016/j.cplett.2006.02.068

M3 - Article

AN - SCOPUS:33646147574

VL - 422

SP - 317

EP - 322

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -

Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity

Abstract

Bibliographical note

Access

Other files and links

Fingerprint

Cite this