Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 7

Results: 10

Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteins.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 689, doi. 10.1002/jcc.1037

By:

Dardenne, L. E.;
Werneck, A. S.;
Oliveira Neto, M.;
Bisch, P. M.

Publication type:

Article

DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 787, doi. 10.1002/jcc.1043

By:

Smedarchina, Zorka;
Fernández-Ramos, Antonio;
Siebrand, Willem

Publication type:

Article

Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 673, doi. 10.1002/jcc.1036

By:

Nobeli, Irene;
Mitchell, John B. O.;
Alex, Alexander;
Thornton, Janet M.

Publication type:

Article

On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 765, doi. 10.1002/jcc.1042

By:

Salvador, Pedro;
Paizs, Béla;
Duran, Miquel;
Suhai, Sándor

Publication type:

Article

Multiscale fast summation of long-range charge and dipolar interactions.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 717, doi. 10.1002/jcc.1039

By:

Sandak, Bilha

Publication type:

Article

Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 802, doi. 10.1002/jcc.1044

By:

Tang, Pei;
Zubrzycki, Igor;
Xu, Yan

Publication type:

Article

Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 752, doi. 10.1002/jcc.1041

By:

Tokmachev, A. M.;
Tchougréeff, A. L.

Publication type:

Article

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 803, doi. 10.1002/jcc.1045

By:

Anglada, Josep Maria;
Besalú, Emili;
Bofill, Josep Maria;
Crehuet, Ramon

Publication type:

Article

Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 702, doi. 10.1002/jcc.1038

By:

Pacios, L. F.;
Gómez, P. C.

Publication type:

Article

Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl- L-valinamide and N-formyl- L-phenylalaninamide.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 732, doi. 10.1002/jcc.1040

By:

Hudáky, Péter;
Jákli, Imre;
Császár, Attila G.;
Perczel, András

Publication type:

Article