Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 8

Results: 19

Systematic drug receptor mapping: A new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1075, doi. 10.1002/jcc.540080802

By:

Sanathanan, Lilly;
Danaher, Elizabeth;
Kim, Ki-Hwan;
Martin, Yvonne

Publication type:

Article

MNDO Calculations on [n]metacyclophanes.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1154, doi. 10.1002/jcc.540080813

By:

Jenneskens, Leonardus W.;
de Kanter, Franciscus J.J.;
de Wolf, Willem H.;
Bickelhaupt, Friedrich

Publication type:

Article

Molecular mechanics study of myelin basic protein.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1104, doi. 10.1002/jcc.540080806

By:

Gilliom, Richard D.;
Stoner, Gerald L.

Publication type:

Article

An analysis of the structural and energetic properties of deoxyribose by potential energy methods.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1199, doi. 10.1002/jcc.540080817

By:

Schlick, Tamar;
Peskin, Charles;
Broyde, Suse;
Overton, Michael

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1987, v. 8, n. 8, p. fmi, doi. 10.1002/jcc.540080801
Publication type:: Article

Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3).

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1146, doi. 10.1002/jcc.540080812

By:

Allinger, Norman L.;
Lii, Jenn-Huei

Publication type:

Article

On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non-full-matrix Newton-Raphson minimization.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1099, doi. 10.1002/jcc.540080805

By:

Dillen, Jan L.M.

Publication type:

Article

The Hylleraas-CI method in molecular calculations: Two-electron integrals.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1191, doi. 10.1002/jcc.540080816

By:

Largo-Cabrerizo, A.;
Clementi, E.

Publication type:

Article

Nonbonded interactions. 1. Anisotropic hydrogen-hydrogen interactions.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1124, doi. 10.1002/jcc.540080809

By:

Wiberg, Kenneth B.;
Murcko, Mark A

Publication type:

Article

Benzene-benzene (phenyl-phenyl) interactions in MM2/MMP2 molecular mechanics calculations.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1139, doi. 10.1002/jcc.540080811

By:

Pettersson, Ingrid;
Liljefors, Tommy

Publication type:

Article

Cooperative effects in extended hydrogen bonded systems involving OH groups. Ab initio studies of the cyclic S4 water tetramer.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1090, doi. 10.1002/jcc.540080804

By:

Koehler, J. E. H.;
Saenger, W.;
Lesyng, B.

Publication type:

Article

Ab initio program for treatment of related molecules. II. Integral transformation in extended systems.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1179, doi. 10.1002/jcc.540080815

By:

Kozmutza, C.

Publication type:

Article

Semi-empirical calculations of molecular trajectories: Method and applications to some simple molecular systems.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1117, doi. 10.1002/jcc.540080808

By:

Stewart, James J.P.;
Davis, Larry P.;
Burggraf, Larry W.

Publication type:

Article

Announcement.

Published in:: Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1232, doi. 10.1002/jcc.540080819
Publication type:: Article

Calculation of enthalpies of hydrogenation of hydrocarbons.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1131, doi. 10.1002/jcc.540080810

By:

Ibrahim, Mustafa R.;
Fataftah, Zacharia A.;
von Ragué Schleyer, Paul;
Stout, Peter D.

Publication type:

Article

Molecular orbital calculations on solvents and other small molecules: Correlation between electronic and molecular properties ν, α MOL, π*, and β.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1084, doi. 10.1002/jcc.540080803

By:

Lewis, David F.V.

Publication type:

Article

An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1170, doi. 10.1002/jcc.540080814

By:

Glidewell, Christopher;
Higgins, Derek;
Thomson, Colin

Publication type:

Article

An evaluation of the performance of diffuse function-augmented basis sets for second row elements, Na-Cl.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1109, doi. 10.1002/jcc.540080807

By:

Spitznagel, Günther W.;
Clark, Timothy;
von Ragué Schleyer, Paul;
Hehre, Warren J.

Publication type:

Article

A force field for allenes and for nonlinear acetylenes within the MM2 approximation.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 8, p. 1225, doi. 10.1002/jcc.540080818

By:

Allinger, Norman L.;
Pathiaseril, Ahammadunny

Publication type:

Article

Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 8

Systematic drug receptor mapping: A new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists.

MNDO Calculations on [n]metacyclophanes.

Molecular mechanics study of myelin basic protein.

An analysis of the structural and energetic properties of deoxyribose by potential energy methods.

Masthead.

Benzene, aromatic rings, van der Waals molecules, and crystals of aromatic molecules in molecular mechanics (MM3).

On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non-full-matrix Newton-Raphson minimization.

The Hylleraas-CI method in molecular calculations: Two-electron integrals.

Nonbonded interactions. 1. Anisotropic hydrogen-hydrogen interactions.

Benzene-benzene (phenyl-phenyl) interactions in MM2/MMP2 molecular mechanics calculations.

Cooperative effects in extended hydrogen bonded systems involving OH groups. Ab initio studies of the cyclic S<sub>4</sub> water tetramer.

Ab initio program for treatment of related molecules. II. Integral transformation in extended systems.

Semi-empirical calculations of molecular trajectories: Method and applications to some simple molecular systems.

Announcement.

Calculation of enthalpies of hydrogenation of hydrocarbons.

Molecular orbital calculations on solvents and other small molecules: Correlation between electronic and molecular properties ν, α MOL, π*, and β.

An investigation of the relative stabilities of the isomers of CF<sub>2</sub>N<sub>2</sub>: Comparison of ab initio and MNDO calculations.

An evaluation of the performance of diffuse function-augmented basis sets for second row elements, Na-Cl.

A force field for allenes and for nonlinear acetylenes within the MM2 approximation.