Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 6

Results: 12

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 872

By:

Dmitri G. Fedorov;
Ryan M. Olson;
Kazuo Kitaura;
Mark S. Gordon;
Shiro Koseki

Publication type:

Article

Hydrogen bonding and solvent effects on the lowest <sup>1</sup>(n, π*) excitations of triazines in water.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 813

By:

Jun Zeng;
Daiqian Xie

Publication type:

Article

Ligandprotein docking using a quantum stochastic tunneling optimization method.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 858

By:

Ricardo L. Mancera;
Per Källblad;
Nikolay P. Todorov

Publication type:

Article

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 888

By:

F. Pascale;
C. M. Zicovich-Wilson;
F. López Gejo;
B. Civalleri;
R. Orlando

Publication type:

Article

SPICKER: A clustering approach to identify near-native protein folds.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 865

By:

Yang Zhang;
Jeffrey Skolnick

Publication type:

Article

Modification of the Wiener index 4.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 881

By:

Feng Yang;
Zhen-Dong Wang;
Yun-Ping Huang

Publication type:

Article

Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 835

By:

Xiang-Yuan Li;
Ke-Xiang Fu;
Quan Zhu;
Min-Hua Shan

Publication type:

Article

Development and evaluation of a generic evolutionary method for proteinligand docking.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 843

By:

Jinn-Moon Yang

Publication type:

Article

Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minima.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 790

By:

David Curcó;
Carlos Alemán

Publication type:

Article

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 823

By:

Nohad Gresh;
Sherif A. Kafafi;
Jean-François Truchon

Publication type:

Article

Car-Parrinello simulations with a real space method.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 799

By:

Rochus Schmid

Publication type:

Article

Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 6, p. 779

By:

Matthias Keil

Publication type:

Article