Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Victor Lewchenko"'
Publikováno v:
International Journal of Quantum Chemistry. 22:259-274
To demonstrate the feasibility of quantum chemical and other theoretical techniques in the understanding and correlation and then in the prediction of toxicity of a specific class of compounds, the organophosphorus acetylcholinesterase (AChE) inhibit
Publikováno v:
International Journal of Quantum Chemistry. 22:275-280
The first step in the inhibition of acetylcholinesterase (AChE) by organophosphorus anticholinesterases is formation of the organophosphorous molecule-AChE complex. In the first paper of this series it was shown that the first step can be modeled wel
Autor:
A. H. Lowrey, W. A. Sokalski, Victor Lewchenko, Joyce J. Kaufman, J. M. Blaisdell, P. C. Hariharan, Szczepan Roszak
Publikováno v:
Journal of Computational Chemistry. 7:693-700
Atom-atom potentials representing separate contributions to the nonempirical interaction energy have been derived in the SCF decomposition scheme corrected for basis set superposition error by the counterpoise method. The nontransferable long-range e
Publikováno v:
The Journal of Chemical Physics. 76:3119-3122
The SCF potential energy surface for H+H2 is reported for atom–molecule distances R in the range 2.5–6.0a0 and diatomic bond lengths r between 1.2a0 and 1.6a0. The leading harmonic components V0(R, r) and V2(R, r) are obtained. The SCF energies a