Works matching IS 01928651 AND DT 1992 AND VI 13 AND IP 5

Results: 17

Nucleoside free energy perturbation calculations: Mutation of purine-to-pyrimidine and pyrimidine-to-purine nucleosides.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 667, doi. 10.1002/jcc.540130517

By:

Wunz, Timothy P.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1992, v. 13, n. 5, p. fmi, doi. 10.1002/jcc.540130501
Publication type:: Article

Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 622, doi. 10.1002/jcc.540130512

By:

Stouch, T.R.;
Williams, Donald E.

Publication type:

Article

Improvements to the distance geometry algorithm for conformational sampling of cyclic structures.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 565, doi. 10.1002/jcc.540130505

By:

Peishoff, Catherine E.;
Dixon, J. Scott

Publication type:

Article

An ab initio and molecular mechanical investigation of ureas and amide derivatives.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 657, doi. 10.1002/jcc.540130516

By:

Kontoyianni, Maria;
Phillip Bowen, J.

Publication type:

Article

Kramers' restricted hartree-fock method for polyatomic molecules using ab initio relativistic effective core potentials with spin-orbit operators.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 595, doi. 10.1002/jcc.540130509

By:

Lee, Sang Yeon;
Lee, Yoon Sup

Publication type:

Article

Artificial redox enzymes. II. A computational chemistry study<sup>1</sup>.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 614, doi. 10.1002/jcc.540130511

By:

Tong, Weida;
Ye, Hongping;
Rong, Ding;
D'Souza, Valerian T.

Publication type:

Article

Conformational analysis of 4 h-1,3,2-benzodioxaphosphorin 2-sulfides with ab initio molecular orbital calculations.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 560, doi. 10.1002/jcc.540130504

By:

Kurita, Yasuyuki;
Takayama, Chiyozo;
Sasaki, Mitsuru

Publication type:

Article

Polynomial path for the calculation of liquid state free energies from computer simulations tested on liquid water.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 651, doi. 10.1002/jcc.540130515

By:

Mezei, Mihaly

Publication type:

Article

Alternative expressions for energies and forces due to angle bending and torsional energy.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 585, doi. 10.1002/jcc.540130508

By:

Swope, William C.;
Ferguson, David M.

Publication type:

Article

Multicenter and multiparticle integrals for explicitly correlated cartesian gaussian-type functions.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 602, doi. 10.1002/jcc.540130510

By:

Kozlowski, Pawel M.;
Adamowicz, Ludwik

Publication type:

Article

Ab initio calculation of magnetic properties by the 'direct' IGLO method.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 551, doi. 10.1002/jcc.540130503

By:

Meier, Ulrich;
Van Wüllen, Christoph;
Schindler, Michael

Publication type:

Article

Structural studies of aromatic amines and the dna intercalating compounds m-amsa and o-amsa: Comparison of mndo, am1, and pm3 to experimental and ab initio results.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 640, doi. 10.1002/jcc.540130514

By:

Smith, Douglas A.;
Ulmer, Charles W.;
Gilbert, Matthew J.

Publication type:

Article

Powerful simulated-annealing algorithm locates global minimum of protein-folding potentials from multiple starting conformations.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 579, doi. 10.1002/jcc.540130507

By:

Snow, Mark E.

Publication type:

Article

Modeling a reaction path by molecular mechanics: Dimerization of carbon free radicals.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 541, doi. 10.1002/jcc.540130502

By:

Peyman, Anusch;
Beckhaus, Hans-Dieter

Publication type:

Article

Pathways for ring inversion in 9, 10-dihydroanthracene, 9, 10-dihydrophenanthrene, and 7, 12-dihydropleiadene: Combined molecular orbital and molecular mechanics study.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 633, doi. 10.1002/jcc.540130513

By:

Sygula, Andrzej;
Rabideau, Peter W.

Publication type:

Article

Locally implicit solution of a reaction-diffusion system with stiff kinetics.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 570, doi. 10.1002/jcc.540130506

By:

Vasquez, Desiderio A.

Publication type:

Article