Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 11

Results: 12

Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1333, doi. 10.1002/jcc.20062

By:

Improta, Roberto;
Barone, Vincenzo

Publication type:

Article

A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1385, doi. 10.1002/jcc.10410

By:

Jung, Dawoon;
Floyd, Jie;
Gund, Tamara M.

Publication type:

Article

New 2D graphical representation of DNA sequences.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1364, doi. 10.1002/jcc.20060

By:

Liao, Bo;
Wang, Tian-Ming

Publication type:

Article

Analytical method for the representation of atoms-in-molecules densities.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1355, doi. 10.1002/jcc.20064

By:

Rico, J. Fernández;
López, R.;
Ramírez, G.;
Ema, I.;
Ludeña, E. V.

Publication type:

Article

Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1369, doi. 10.1002/jcc.20068

By:

Chuev, Gennady N.;
Fedorov, Maxim V.

Publication type:

Article

Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1342, doi. 10.1002/jcc.20058

By:

Wiberg, Kenneth B.

Publication type:

Article

An evaluation of the radial part of numerical integration commonly used in DFT.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1378, doi. 10.1002/jcc.20063

By:

El-Sherbiny, Aisha;
Poirier, Raymond A.

Publication type:

Article

Charge optimization of the interface between protein kinases and their ligands.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1416, doi. 10.1002/jcc.20067

By:

Sims, Peter A.;
Wong, Chung F.;
McCammon, J. Andrew

Publication type:

Article

Development of the force field parameters for phosphoimidazole and phosphohistidine.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1313, doi. 10.1002/jcc.20055

By:

Kosinsky, Yuri A.;
Volynsky, Pavel E.;
Lagant, Philippe;
Vergoten, Gerard;
Suzuki, Ei-Ichiro;
Arseniev, Alexander S.;
Efremov, Roman G.

Publication type:

Article

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1322, doi. 10.1002/jcc.20059

By:

Udier-Blagović, Marina;
Morales De Tirado, Patricia;
Pearlman, Shoshannah A.;
Jorgensen, William L.

Publication type:

Article

Electrostatic potentials and fields from density expansions of deformed atoms in molecules.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1347, doi. 10.1002/jcc.20061

By:

Rico, J. Fernández;
López, R.;
Ema, I.;
Ramírez, G.

Publication type:

Article

Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1400, doi. 10.1002/jcc.20065

By:

Mackerell, Alexander D.;
Feig, Michael;
Brooks, Charles L.

Publication type:

Article