Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 11

Results: 17

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1905, doi. 10.1002/qua.21675

By:

Cisneros, G. A.;
Tholander, S. Na‐Im;
Parisel, O.;
Darden, T. A.;
Elking, D.;
Perera, L.;
Piquemal, J.‐P.

Publication type:

Article

Interaction of FeO<sup>+</sup> cation with benzene, aniline, and 3-methylaniline: DFT study of oxygen insertion mechanism.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 2016, doi. 10.1002/qua.21759

By:

Kwapien, Karolina;
Broclawik, Ewa

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1873, doi. 10.1002/qua.21776

By:

Russo, Nino;
Ramos, Maria J.;
Ugalde, Jesus M.;
Eriksson, Leif A.

Publication type:

Article

How to optimize a C&bond;H cleavage with a mononuclear copper–dioxygen adduct?

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1898, doi. 10.1002/qua.21679

By:

De La Lande, A.;
Gérard, H.;
Parisel, O.

Publication type:

Article

The force field picture of molecular shape response.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1930, doi. 10.1002/qua.21688

By:

Kryachko, Eugene S.

Publication type:

Article

Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1888, doi. 10.1002/qua.21680

By:

Gourlaouen, C.;
Parisel, O.

Publication type:

Article

Metastable anion fragmentations after resonant attachment: Deoxyribosic structures from quantum electron dynamics.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1878, doi. 10.1002/qua.21681

By:

Baccarelli, I.;
Gianturco, F. A.;
Grandi, A.;
Sanna, N.

Publication type:

Article

Redox and debromination reactions of brominated hypericin.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1921, doi. 10.1002/qua.21689

By:

Eriksson, Emma S. E.;
Guedes, Rita C.;
Eriksson, Leif A.

Publication type:

Article

Baseline logical elements on the basis of DNA.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1913, doi. 10.1002/qua.21690

By:

Lakhno, V. D.;
Sultanov, V. B.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1874, doi. 10.1002/qua.21704
Publication type:: Article

The role of metals in amyloid aggregation—Experiments and ab initio simulations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1992, doi. 10.1002/qua.21724

By:

Minicozzi, V.;
Morante, S.;
Rossi, G. C.;
Stellato, F.;
Christian, N.;
Jansen, K.

Publication type:

Article

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function?

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1951, doi. 10.1002/qua.21711

By:

Piquemal, J.‐P.;
Pilmé, J.;
Parisel, O.;
Gérard, H.;
Fourré, I.;
Bergès, J.;
Gourlaouen, C.;
De La Lande, A.;
Van Severen, M.‐C.;
Silvi, B.

Publication type:

Article

Molecular dynamics analysis of farnesyltransferase: A closer look into the amino acid behavior.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1939, doi. 10.1002/qua.21713

By:

Sousa, Sérgio F.;
Fernandes, Pedro A.;
Ramos, Maria João

Publication type:

Article

Computational optimization of AG18051 inhibitor for amyloid-β binding alcohol dehydrogenase enzyme.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1982, doi. 10.1002/qua.21716

By:

Marques, Alexandra T.;
Antunes, Agostinho;
Fernandes, Pedro A.;
Ramos, Maria J.

Publication type:

Article

DNA nanobioelectronics.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 1970, doi. 10.1002/qua.21717

By:

Lakhno, V. D.

Publication type:

Article

Carbohydrate-binding modules from family 11: Understanding the binding mode of polysaccharides.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 2030, doi. 10.1002/qua.21755

By:

Brás, N. F.;
Cerqueira, N. M. F. S. A.;
Fernandes, P. A.;
Ramos, M. J.

Publication type:

Article

On the binding mode of urease active site inhibitors: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 11, p. 2023, doi. 10.1002/qua.21758

By:

Leopoldini, M.;
Marino, T.;
Russo, N.;
Toscano, M.

Publication type:

Article