Zobrazeno 1 - 10
of 86
pro vyhledávání: '"Walter S. Koski"'
Autor:
Richard S. Miller, Szczepan Roszak, Walter S. Koski, W. Andrzej Sokalski, Alfred H. Lowrey, Joyce J. Kaufman, P. C. Hariharan
Publikováno v:
International Journal of Quantum Chemistry. 24:375-391
Several years ago we embarked on a project to calculate optimal crystal-packing and crystal-structure parameters based on potential functions from energy-partitioned ab-initio intermolecular SCF calculations plus calculations of dispersion energy con
Autor:
Jack Crawford, Joyce J. Kaufman, Louis Chan-lizardo, David M. Garmer, Walter S. Koski, P. C. Hariharan
Publikováno v:
International Journal of Quantum Chemistry. 24:375-415
A unique computer program TOX-MATCH–PHARM-MATCH enables prediction of toxicology or pharmacology based on a reverse search strategy. It is logistically unfeasible to break each of the 5.5-6 million unique compounds indexed by Chemical Abstracts int
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. 22:363-375
Ab initio MODPOT/VRDDO calculations have been carried out on RDX and α-,β-, and δ-HMX using our ab initio programs that incorporate several desirable options for calculations on large molecules. Among these are ab initio effective core model poten
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:
Joyce J. Kaufman, Walter S. Koski
Publikováno v:
International Journal of Quantum Chemistry. 9:35-57
Pharmacological effectivity of CNS agents is governed both by lipophilicity and by topographical and electronic structure of pharmacophores. Three different classes of drugs investigated (anesthetics, narcotics and narcotic antagonists, and psychotro
Publikováno v:
International Journal of Quantum Chemistry. 5:391-394
Publikováno v:
International Journal of Quantum Chemistry. 9:137-145
MS-Xα calculations have been carried out for B6H-26, B5H9, and 1,6-B4C2H6. Even with the simple muffin-tin approximation, the agreement of the transition state orbital energies with the measured photoelectron spectral ionization potentials for B5H9,
Publikováno v:
International Journal of Quantum Chemistry. 1:261-276
Extended Huckel calculations using Cusachs's modification were performed for the methane–tritium system with the objective of determining how the overlap populations (and energies) varied as a function of GHT distances. The model chosen was axial a
Publikováno v:
Chemical Physics. 204:233-237
A molecular model for the carcinogenicity of carbon tetrachloride has been previously suggested in which an electron is transferred from an enzyme to the CCl 4 molecule resulting in its dissociation into Cl − and the free radical . CCl 3 . Cellular