Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 1

Results: 25

Investigation of structural and electronic biases in mutagenic compounds.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 107, doi. 10.1002/qua.10102

By:

Llorens, Oriol;
Perez, Juan J.;
Villar, Hugo O.

Publication type:

Article

Coupling crystallography and computational biochemistry in understanding heme enzyme structure and function.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 211, doi. 10.1002/qua.10113

By:

Poulos, Thomas L.;
Barrows, Tiffany;
Bhaskar, B.;
Bonagura, Christopher A.;
Li, Huiying

Publication type:

Article

Mechanism of action of zinc proteinases: A MNDO/d/H study of alternative general-acid general-base catalytic pathways for carboxypeptidase-A.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 87, doi. 10.1002/qua.10094

By:

Kilshtain‐Vardi, Alexandra;
Shoham, Gil;
Goldblum, Amiram

Publication type:

Article

Energy profiles for the rate-limiting stage of the serine protease prototype reaction.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 34, doi. 10.1002/qua.10076

By:

Nemukhin, Alexander V.;
Topol, Igor A.;
Burt, Stanley K.

Publication type:

Article

Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 118, doi. 10.1002/qua.10098

By:

Estiú, Guillermina L.;
Rasia, Rodolfo M.;
Cricco, Julia A.;
Vila, Alejandro J.;
Zerner, Michael C.

Publication type:

Article

Gilda H. Loew, Ph.D., C. V.

Published in:: International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 17, doi. 10.1002/qua.958
Publication type:: Article

Assessment of the bioactive conformation of the vasoactive intestinal peptide by computational methods.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 201, doi. 10.1002/qua.10112

By:

Filizola, Marta;
Perez, Juan J.

Publication type:

Article

Enzyme catalysis: Transition structures and quantum dynamical aspects: Modeling rubisco's oxygenation and carboxylation mechanisms.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 154, doi. 10.1002/qua.10116

By:

Tapia, O.;
Fidder, Henk;
Safont, Vicent S.;
Oliva, Mónica;
Andrés, Juan

Publication type:

Article

Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH2NH, HCN, HNC, NH3, and H2O.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 226, doi. 10.1002/qua.10082

By:

Woon, David E.

Publication type:

Article

Agonist alkyl tail interaction with cannabinoid CB1 receptor V6.43/I6.46 groove induces a helix 6 active conformation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 76, doi. 10.1002/qua.10093

By:

Barnett‐Norris, Judy;
Hurst, Dow P.;
Buehner, Kurt;
Ballesteros, Juan A.;
Guarnieri, Frank;
Reggio, Patricia H.

Publication type:

Article

Photo of Gilda H. Loew.

Published in:: International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 1, doi. 10.1002/qua.960
Publication type:: Article

The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 19, doi. 10.1002/qua.10109

By:

Politzer, Peter;
Murray, Jane S.;
Concha, Monica C.

Publication type:

Article

Quantum mechanical investigation of the electronic structure and spectral properties of 6,8-dimethylisoxanthopterin.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 28, doi. 10.1002/qua.10075

By:

Seibert, Eleanore;
Ross, J. B. Alexander;
Osman, Roman

Publication type:

Article

5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 133, doi. 10.1002/qua.10079

By:

Alagona, Giuliano;
Ghio, Caterina;
Monti, Susanna

Publication type:

Article

Cytochrome P450nor: A nitric oxide reductase-Structure, spectra, and mechanism.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 183, doi. 10.1002/qua.10111

By:

Harris, Danni L.

Publication type:

Article

Why does 5-methylchrysene interact with DNA as both a planar and a nonplanar polycyclic aromatic hydrocarbon? Quantum mechanical studies.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 99, doi. 10.1002/qua.10115

By:

Rabinowitz, James;
Little, Stephen;
Brown, Katrina

Publication type:

Article

Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 167, doi. 10.1002/qua.10081

By:

Carbó‐Dorca, Ramon;
Besalú, Emili

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 3, doi. 10.1002/qua.970

By:

Weinstein, Harel;
Villar, Hugo O.

Publication type:

Article

Structural motifs as functional microdomains in G-protein-coupled receptors: Energetic considerations in the mechanism of activation of the serotonin 5-HT2A receptor by disruption of the ionic lock of the arginine cage.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 65, doi. 10.1002/qua.10078

By:

Visiers, Irache;
Ebersole, Barbara J.;
Dracheva, Stella;
Ballesteros, Juan;
Sealfon, Stuart C.;
Weinstein, Harel

Publication type:

Article

Molecular determinants of recognition and activation at GABAA/benzodiazepine receptors.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 56, doi. 10.1002/qua.10110

By:

Filizola, Marta;
Harris, Danni L.

Publication type:

Article

Mg(H2O)62+-π(cytosine) interactions in a DNA dodecamer.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 236, doi. 10.1002/qua.10114

By:

Magnuson, Eric C.;
Koehler, Jessica;
Lamm, Gene;
Pack, George R.

Publication type:

Article

A protoporphyrin IX-based model for cytochrome P-450 iron-binding inhibitors: SAM1 calculations of structure and complexation enthalpy.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 147, doi. 10.1002/qua.10080

By:

Pudzianowski, Andrew T.

Publication type:

Article

Metastability of protein native folds with respect to global variations in primary sequence.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 220, doi. 10.1002/qua.10095

By:

Arteca, Gustavo A.;
Veluri, Kalyani

Publication type:

Article

Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 41, doi. 10.1002/qua.10077

By:

Czaplewski, Cezary;
Ripoll, Daniel R.;
Liwo, Adam;
Rodziewicz‐Motowidło, Sylwia;
Wawak, Ryszard J.;
Scheraga, Harold A.

Publication type:

Article

Gilda H. Loew, Ph.D. list of publications.

Published in:: International Journal of Quantum Chemistry, 2002, v. 88, n. 1, p. 5, doi. 10.1002/qua.959
Publication type:: Article

Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 1

Investigation of structural and electronic biases in mutagenic compounds.

Coupling crystallography and computational biochemistry in understanding heme enzyme structure and function.

Mechanism of action of zinc proteinases: A MNDO/d/H study of alternative general-acid general-base catalytic pathways for carboxypeptidase-A.

Energy profiles for the rate-limiting stage of the serine protease prototype reaction.

Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer.

Gilda H. Loew, Ph.D., C. V.

Assessment of the bioactive conformation of the vasoactive intestinal peptide by computational methods.

Enzyme catalysis: Transition structures and quantum dynamical aspects: Modeling rubisco's oxygenation and carboxylation mechanisms.

Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH<sub>2</sub>NH, HCN, HNC, NH<sub>3</sub>, and H<sub>2</sub>O.

Agonist alkyl tail interaction with cannabinoid CB1 receptor V6.43/I6.46 groove induces a helix 6 active conformation.

Photo of Gilda H. Loew.

The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes.

Quantum mechanical investigation of the electronic structure and spectral properties of 6,8-dimethylisoxanthopterin.

5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation.

Cytochrome P450nor: A nitric oxide reductase-Structure, spectra, and mechanism.

Why does 5-methylchrysene interact with DNA as both a planar and a nonplanar polycyclic aromatic hydrocarbon? Quantum mechanical studies.

Fundamental quantum QSAR (Q<sup>2</sup>SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces.

Preface.

Structural motifs as functional microdomains in G-protein-coupled receptors: Energetic considerations in the mechanism of activation of the serotonin 5-HT<sub>2A</sub> receptor by disruption of the ionic lock of the arginine cage.

Molecular determinants of recognition and activation at GABA<sub>A</sub>/benzodiazepine receptors.

Mg(H<sub>2</sub>O)<sub>6</sub><sup>2+</sup>-π(cytosine) interactions in a DNA dodecamer.

A protoporphyrin IX-based model for cytochrome P-450 iron-binding inhibitors: SAM1 calculations of structure and complexation enthalpy.

Metastability of protein native folds with respect to global variations in primary sequence.

Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?

Gilda H. Loew, Ph.D. list of publications.