Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 14

Results: 11

Detailed considerations for a balanced and broadly applicable force field: A study of substituted benzenes modeled with OPLS-AA.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1529, doi. 10.1002/jcc.20284

By:

Price, Daniel J.;
Brooks III, Charles L.

Publication type:

Article

Identification and thermodynamic treatment of several types of large-amplitude motions.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1438, doi. 10.1002/jcc.20280

By:

Katzer, Gernot;
Sax, Alexander F.

Publication type:

Article

Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1487, doi. 10.1002/jcc.20273

By:

Daiqian Xie;
Jun Zeng

Publication type:

Article

A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1427, doi. 10.1002/jcc.20272

By:

Polo, Victor;
Andrés, Juan

Publication type:

Article

CH/π interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1452, doi. 10.1002/jcc.20281

By:

Macias, Alba T.;
Mackerell Jr., Alexander D.

Publication type:

Article

An augmented effective core potential basis set for the calculation of molecular polarizabilities.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1464, doi. 10.1002/jcc.20282

By:

Labello, Nicholas P.;
Ferreira, Antonio M.;
Kurtz, Henry A.

Publication type:

Article

Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1472, doi. 10.1002/jcc.20286

By:

Nanias, Marian;
Chinchio, Maurizio;
Oldziej, Stanislaw;
Czaplewski, Cezary;
Scheraga, Harold A.

Publication type:

Article

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (S<sub>N</sub>2@C) and silicon (S<sub>N</sub>2@Si).

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1497, doi. 10.1002/jcc.20261

By:

Bento, A. Patrícia;
Solà, Miquel;
Bickelhaupt, F. Matthias

Publication type:

Article

Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1505, doi. 10.1002/jcc.20279

By:

Holthausen, Max C.

Publication type:

Article

Graphical approach to analyzing DNA sequences.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1519, doi. 10.1002/jcc.20287

By:

Bo Liao;
Kequan Ding

Publication type:

Article

Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III).

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1524, doi. 10.1002/jcc.20288

By:

Freire, Ricardo O.;
Rocha, Gerd B.;
Simas, Alfredo M.

Publication type:

Article