Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 3

Results: 11

Dynamics of a protein and water molecules surrounding the protein: Hydrogen-bonding between vibrating water molecules and a fluctuating protein.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 402, doi. 10.1002/jcc.1170

By:

Yoshioki, Shuzo

Publication type:

Article

Restrained point-charge models for disaccharides.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 351, doi. 10.1002/jcc.10024

By:

Sigfridsson, Emma;
Ryde, Ulf;
Bush, Bruce L.

Publication type:

Article

On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 365, doi. 10.1002/jcc.10028

By:

Van de Streek, Jacco;
Verwer, Paul;
Bennema, Piet;
Vlieg, Elias

Publication type:

Article

Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 394, doi. 10.1002/jcc.10008

By:

Otsuka, Takao;
Koizumi, Seiji;
Endo, Kazunaka;
Kawabe, Hiroyuki;
Chong, Delano P.

Publication type:

Article

Semiautomatic sequence-specific assignment of proteins based on the tertiary structure-The program st2nmr.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 335, doi. 10.1002/jcc.10011

By:

Pristovšek, Primož;
Rüterjans, Heinz;
Jerala, Roman

Publication type:

Article

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 341, doi. 10.1002/jcc.10015

By:

Benzi, Caterina;
Improta, Roberto;
Scalmani, Giovanni;
Barone, Vincenzo

Publication type:

Article

Semiglobal simplex optimization and its application to determining the preferred solvation sites of proteins.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 319, doi. 10.1002/jcc.10026

By:

Dennis, S.;
Vajda, S.

Publication type:

Article

Basis-set completeness profiles in two dimensions.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 420, doi. 10.1002/jcc.1169

By:

Auer, Alexander A.;
Helgaker, Trygve;
Klopper, Wim

Publication type:

Article

Accompanying coordinate expansion formulas derived with the solid harmonic gradient.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 378, doi. 10.1002/jcc.10016

By:

Ishida, Kazuhiro

Publication type:

Article

Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 414, doi. 10.1002/jcc.1171

By:

Qu, Zheng-wang;
Zhu, Hui;
Li, Ze-sheng;
Zhang, Qi-yuan

Publication type:

Article

Oligovalent link atoms in embedding calculations.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 371, doi. 10.1002/jcc.10007

By:

Krüger, Thomas;
Sax, Alexander F.

Publication type:

Article