Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 2

Results: 12

A metropolis Monte Carlo method for analyzing the energetics and dynamics of lipopolysaccharide supramolecular structure and organization.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 238, doi. 10.1002/(SICI)1096-987X(19960130)17:2<238::AID-JCC10>3.0.CO;2-F

By:

Jung, Seunho;
Min, Dugki;
Hollingsworth, Rawle I.

Publication type:

Article

Solvent effects: 6. A comparison between gas phase and solution acidities.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 185, doi. 10.1002/(SICI)1096-987X(19960130)17:2<185::AID-JCC6>3.0.CO;2-S

By:

Wiberg, Kenneth B.;
Castejon, Henry;
Keith, Todd A.

Publication type:

Article

A semiempirical computational study of electron transfer reactivity of one- vs. two-ring model systems for anthracycline pharmacophores. I. A rationale for mode of action.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 204, doi. 10.1002/(SICI)1096-987X(19960130)17:2<204::AID-JCC8>3.0.CO;2-#

By:

Sawyer, Alesia;
Sullivan, Erica;
Mariam, Yitbarek H.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1996, v. 17, n. 2, p. fmi, doi. 10.1002/jcc.540170201
Publication type:: Article

A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 250, doi. 10.1002/(SICI)1096-987X(19960130)17:2<250::AID-JCC11>3.0.CO;2-N

By:

Heffelfinger, Grant S.;
Lewitt, Martin E.

Publication type:

Article

Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular properties.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 156, doi. 10.1002/(SICI)1096-987X(19960130)17:2<156::AID-JCC3>3.0.CO;2-V

By:

Giordan, Marcelo;
Custodio, Rogério;
Trigo, José Roberto

Publication type:

Article

Molecular dynamics simulation of a rhinovirus capsid under rotational symmetry boundary conditions.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 191, doi. 10.1002/(SICI)1096-987X(19960130)17:2<191::AID-JCC7>3.0.CO;2-R

By:

Yoneda, Shigetaka;
Kitazawa, Masako;
Umeyama, Hideaki

Publication type:

Article

Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 133, doi. 10.1002/(SICI)1096-987X(19960130)17:2<133::AID-JCC1>3.0.CO;2-X

By:

Reiling, Stephan;
Brickmann, Jürgen;
Schlenkrich, Michael;
Bopp, Philippe A.

Publication type:

Article

Direct CI method in restricted configuration spaces.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 178, doi. 10.1002/(SICI)1096-987X(19960130)17:2<178::AID-JCC5>3.0.CO;2-T

By:

Panin, A. I.;
Sizova, O. V.

Publication type:

Article

Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 148, doi. 10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W

By:

Tuñón, Iñaki;
Ruiz-López, Manuel F.;
Rinaldi, Daniel;
Bertrán, Juan

Publication type:

Article

A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 167, doi. 10.1002/(SICI)1096-987X(19960130)17:2<167::AID-JCC4>3.0.CO;2-U

By:

de Azevedo, Ana Luiza M. S.;
Neto, Benício B.;
Scarminio, Ieda S.;
de Oliveira, Anselmo E.;
Bruns, Roy E.

Publication type:

Article

Inter-C<sup>α</sup> atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 226, doi. 10.1002/(SICI)1096-987X(19960130)17:2<226::AID-JCC9>3.0.CO;2-Y

By:

Kikuchi, Takeshi

Publication type:

Article