Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 11

Results: 11

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1096, doi. 10.1002/jcc.20248

By:

Benzi, Caterina;
Cossi, Maurizio;
Improta, Roberto;
Barone, Vincenzo

Publication type:

Article

The ab initio limit quartic force field of BH<sub>3</sub>.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1106, doi. 10.1002/jcc.20238

By:

Schuurman, Michael S.;
Allen, Wesley D.;
Schaefer III, Henry F.

Publication type:

Article

New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1089, doi. 10.1002/jcc.20246

By:

Ruvinsky, A. M.;
Kozintsev, A. V.

Publication type:

Article

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1113, doi. 10.1002/jcc.20244

By:

Gresh, Nohad;
Piquemal, Jean-Philip;
Krauss, Morris

Publication type:

Article

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1131, doi. 10.1002/jcc.20245

By:

Antony, Jens;
Piquemal, Jean-Philip;
Gresh, Nohad

Publication type:

Article

Solving the Poisson–Boltzmann equation with the specialized computer chip MD-GRAPE-2.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1148, doi. 10.1002/jcc.20250

By:

Höfinger, Siegfried

Publication type:

Article

SCUD: Fast structure clustering of decoys using reference state to remove overall rotation.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1189, doi. 10.1002/jcc.20251

By:

Hongzhi Li;
Yaoqi Zhou

Publication type:

Article

A theoretical study on the structures and energetics of hypothetical TiM(NCN)<sub>3</sub> compounds of the 3d transition metals.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1180, doi. 10.1002/jcc.20253

By:

Launay, Maxence;
Dronskowski, Richard

Publication type:

Article

Towards protein folding with evolutionary techniques.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1169, doi. 10.1002/jcc.20254

By:

Koskowski, Florian;
Hartke, Bernd

Publication type:

Article

Structure and stability of β-pleated sheets.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1155, doi. 10.1002/jcc.20255

By:

Perczel, András;
Gáspári, Zoltán;
Csizmadia, Imre G.

Publication type:

Article

Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. Part 3. Application to electrochemical systems comprising second-order chemical reactions.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1193, doi. 10.1002/jcc.20256

By:

Rudolph, Manfred

Publication type:

Article