Works matching IS 00207608 AND DT 2001 AND VI 83 AND IP 3/4

Results: 16

B3LYP studies of the formation of neutral tyrosyl radical Yz ⋅ and regeneration of neutral tyrosine Yz in PSII.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 220, doi. 10.1002/qua.1213

By:

Wang, Yan‐Ni;
Eriksson, Leif A.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 98, doi. 10.1002/qua.1201
Publication type:: Article

The structures and properties of cis- and trans-MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 213, doi. 10.1002/qua.1212

By:

Hill, Glake;
Gora, Robert. W.;
Roszak, Szczepan;
Leszczyński, Jerzy

Publication type:

Article

Configuration interaction calculation of electronic g tensors in transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 104, doi. 10.1002/qua.1202

By:

Neese, Frank

Publication type:

Article

Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 128, doi. 10.1002/qua.1205

By:

Alagona, Giuliano;
Ghio, Caterina;
Monti, Susanna

Publication type:

Article

Molecular orbital studies relating to potential anticancer activity of cis-platinum ammines.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 255, doi. 10.1002/qua.1216

By:

Boudreaux, Edward A.

Publication type:

Article

Electrostatic models of inhibitory activity.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 180, doi. 10.1002/qua.1209

By:

Grembecka, J.;
Kȩdzierski, P.;
Sokalski, W. A.;
Leszczyński, J.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 97, doi. 10.1002/qua.1200

By:

Politzer, Peter;
Jorgensen, William L.;
Murray, Jane S.

Publication type:

Article

An ab initio post-Hartree-Fock study of vibrational infrared spectra of 5-azacytosine and cytosine.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 203, doi. 10.1002/qua.1211

By:

Yevgeniy Podolyan;
Yury V. Rubin;
Leszczyński, Jerzy

Publication type:

Article

Protein interaction property similarity analysis.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 122, doi. 10.1002/qua.1204

By:

Wade, R. C.;
Gabdoulline, R. R.;
De Rienzo, F.

Publication type:

Article

Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 245, doi. 10.1002/qua.1215

By:

Murray, Jane S.;
Peralta‐Inga, Zenaida;
Politzer, Peter;
Ekanayake, Kaushalya;
LeBreton, Pierre

Publication type:

Article

Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans-membrane channels.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 166, doi. 10.1002/qua.1208

By:

Tieleman, D. P.;
Sansom, M. S. P.

Publication type:

Article

A general screened Coulomb potential based implicit solvent model: Calculation of secondary structure of small peptides.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 193, doi. 10.1002/qua.1210

By:

Hassan, Sergio A.;
Mehler, Ernest L.

Publication type:

Article

Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti-HIV-1 activities.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 115, doi. 10.1002/qua.1203

By:

Galvez Gonzalez, Oscar;
Murray, Jane S.;
Peralta‐Inga, Zenaida;
Politzer, Peter

Publication type:

Article

Modeling zinc sulfhydryl bonds in zinc fingers.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 230, doi. 10.1002/qua.1214

By:

Bredenberg, Johan;
Nilsson, Lennart

Publication type:

Article

Models for protein-zinc ion binding sites. II. The catalytic sites.

Published in:

International Journal of Quantum Chemistry, 2001, v. 83, n. 3/4, p. 150, doi. 10.1002/qua.1207

By:

Deerfield, David W.;
Carter, Charles W.;
Pedersen, Lee G.

Publication type:

Article

Works matching IS 00207608 AND DT 2001 AND VI 83 AND IP 3/4

B3LYP studies of the formation of neutral tyrosyl radical Y<sub>z</sub><sup> ⋅</sup> and regeneration of neutral tyrosine Y<sub>z</sub> in PSII.

List of participants.

The structures and properties of cis- and trans-MeCl<sub>2</sub>(NH<sub>3</sub>)<sub>2</sub>, Me=Pd and Pt complexes, in ground and excited states.

Configuration interaction calculation of electronic g tensors in transition metal complexes.

Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution.

Molecular orbital studies relating to potential anticancer activity of cis-platinum ammines.

Electrostatic models of inhibitory activity.

Introduction.

An ab initio post-Hartree-Fock study of vibrational infrared spectra of 5-azacytosine and cytosine.

Protein interaction property similarity analysis.

Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies.

Molecular dynamics simulations of antimicrobial peptides: From membrane binding to trans-membrane channels.

A general screened Coulomb potential based implicit solvent model: Calculation of secondary structure of small peptides.

Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti-HIV-1 activities.

Modeling zinc sulfhydryl bonds in zinc fingers.

Models for protein-zinc ion binding sites. II. The catalytic sites.