Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 10

Results: 10

Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1234, doi. 10.1002/jcc.20052

By:

Muñoz, D.;
De Graaf, C.;
Illas, F.

Publication type:

Article

An algorithm for computing nucleic acid base-pairing probabilities including pseudoknots.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1295, doi. 10.1002/jcc.20057

By:

Dirks, Robert M.;
Pierce, Niles A.

Publication type:

Article

Macrocyclic vs. dendrimeric effect. A DFT study.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1215, doi. 10.1002/jcc.20046

By:

Soto-Castro, Delia;
Guadarrama, Patricia

Publication type:

Article

Molecular dynamics implementation in MSINDO: Study of silicon clusters.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1255, doi. 10.1002/jcc.20005

By:

Nair, Nisanth N.;
Bredow, Thomas;
Jug, Karl

Publication type:

Article

ATP-dependent active transport simulations based on a phosphatase-channel-kinase membrane structure.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1264, doi. 10.1002/jcc.20051

By:

Fiaty, K.;
Charcosset, C.;
Perrin, B.;
Couturier, R.;
Maïsterrena, B.

Publication type:

Article

Cluster distance geometry of polypeptide chains.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1305, doi. 10.1002/jcc.20056

By:

Crippen, Gordon M.

Publication type:

Article

Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1286, doi. 10.1002/jcc.20054

By:

Pereira, Susana;
Fernandes, Pedro Alexandrino;
Ramos, Maria João

Publication type:

Article

A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1227, doi. 10.1002/jcc.20048

By:

Galván, I. Fdez.;
Martín, M. E.;
Aguilar, M. A.

Publication type:

Article

Binding affinity prediction with different force fields: Examination of the linear interaction energy method.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1242, doi. 10.1002/jcc.20047

By:

Almlöf, Martin;
Brandsdal, BjØrn O.;
Åqvist, Johan

Publication type:

Article

Reaction pathways and projection operators: Application to string methods.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1277, doi. 10.1002/jcc.20053

By:

Quapp, Wolfgang

Publication type:

Article