Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 20

Results: 23

Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3421, doi. 10.1002/qua.24285

By:

Leite, Thays C. M.;
de Barros, Ana L. F.;
Ferreira, Glaucio B.;
Guerra, Antonio C. O.;
Turci, Cássia C.

Publication type:

Article

Cover Image, Volume 112, Issue 20.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. i, doi. 10.1002/qua.24322
Publication type:: Article

Homology modeling studies of beta(1,3)- D-glucan synthase of Moniliophthora perniciosa.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3356, doi. 10.1002/qua.24212

By:

Pinheiro, Antonio Anderson Freitas;
Taranto, Alex Gutterres;
Duarte, Angelo Amâncio;
Neto, Aristóteles Góes;
da Hora Júnior, Braz Tavares;
Pereira, Gonçalo Amarante Guimarães;
dos Santos Júnior, Manoelito Coelho;
de Assis, Sandra Aparecida

Publication type:

Article

Insights for design of Trypanosoma cruzi GAPDH inhibitors: A QM/MM MD study of 1,3-bisphospo- D-glyceric acid analogs.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3398, doi. 10.1002/qua.24253

By:

Araújo Silva, José Rogério;
Lameira, Jerônimo;
Alves, Cláudio Nahum

Publication type:

Article

Inverse virtual screening studies of selected natural compounds from cerrado.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3333, doi. 10.1002/qua.24205

By:

Carregal, Ana Paula;
Comar, Moacyr;
Alves, Stênio Nunes;
Siqueira, João Máximo de;
Lima, Luciana A.;
Taranto, Alex Gutterres

Publication type:

Article

Positive molecular ions and ion-neutral complexes in the gas phase: Structure and stability of C2H4O2+· and C2H4O22+ isomers.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3303, doi. 10.1002/qua.24181

By:

Fantuzzi, F.;
Baptista, L.;
Rocha, A. B.;
Boechat‐Roberty, H. M.

Publication type:

Article

Molecular dynamics study of uncharged bupivacaine enantiomers in phospholipid bilayers.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3341, doi. 10.1002/qua.24208

By:

Martini, M. Florencia;
Pickholz, Mónica

Publication type:

Article

Benzothiadiazoles as DNA intercalators: Docking and simulation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3296, doi. 10.1002/qua.24174

By:

Netz, Paulo Augusto

Publication type:

Article

Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3277, doi. 10.1002/qua.24116

By:

Zou, Wenli;
Filatov, Michael;
Cremer, Dieter

Publication type:

Article

Calculations of structures and reaction energy profiles of As2O3 and As4O6 species by quantum chemical methods.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3320, doi. 10.1002/qua.24196

By:

da Hora, Gabriel Costa A.;
Longo, Ricardo L.;
da Silva, João Bosco P.

Publication type:

Article

Vertical triple ionization with diffusion quantum monte carlo.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3371, doi. 10.1002/qua.24221

By:

Angelotti, W. F. D.;
Batista, W. R.;
Granato, A. C.

Publication type:

Article

Quadrupole moment of the hydrogen fluoride using the multireference Hartree-Fock CI method.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3409, doi. 10.1002/qua.24272

By:

Malbouisson, Luiz A. C.;
de Andrade, Micael D.;
de C. Sobrinho, Antonio M.

Publication type:

Article

Molecular modeling of bioactive neuropeptides: Substrates of angiotensin I-converting enzyme.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3414, doi. 10.1002/qua.24276

By:

dos Santos, Luísa Silva Nangi;
Sonoda, Milton Taidi;
Gomes, Roseli Aparecida da Silva;
Abrahão, Odonírio

Publication type:

Article

Docking between natural peroxides and heme group by parametric method 6.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3390, doi. 10.1002/qua.24247

By:

Leite, Franco Henrique Andrade;
de Mesquita Carneiro, José Walkimar;
de Araujo, Martha Teixeira;
Comar, Moacyr;
Taranto, Alex Gutterres

Publication type:

Article

Inside Cover, Volume 112, Issue 20.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. iii, doi. 10.1002/qua.24323
Publication type:: Article

Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ-cyclodextrins.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3403, doi. 10.1002/qua.24271

By:

Paixão, Nathália Magalhães;
Esteves, Lucas Fagundes;
Anconi, Cleber Paulo Andrada;
Nascimento, Clebio Soares;
Almeida, Wagner Batista De;
Santos, Hélio Ferreira Dos;
Costa, Luiz Antônio Sodré

Publication type:

Article

Theoretical models for the antitrypanosomal activity of thiosemicarbazone derivatives.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3364, doi. 10.1002/qua.24213

By:

Lozano, N. B. H.;
Weber, K. C.;
Honorio, K. M.;
Guido, R. V. C.;
Andricopulo, A. D.;
Da Silva, A. B. F.

Publication type:

Article

Nicotinamide and picolinamide in phospholipid monolayers.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3289, doi. 10.1002/qua.24124

By:

Florencia Martini, María;
Disalvo, Edgardo Aníbal;
Pickholz, Mónica

Publication type:

Article

First-principles study of oxidized BC2N nanotubes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3312, doi. 10.1002/qua.24190

By:

Rupp, Caroline Jaskulski;
Rossato, Jussane;
José Baierle, Rogério

Publication type:

Article

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3434, doi. 10.1002/qua.24300

By:

Barboza, Cristina Aparecida;
Vazquez, Pedro Antonio Muniz;
Mac‐Leod Carey, Desmond;
Arratia‐Perez, Ramiro

Publication type:

Article

Probability current in protein electron transfer: Löwdin population analysis.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3325, doi. 10.1002/qua.24197

By:

de Andrade, Paulo Cesar Peres

Publication type:

Article

Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3346, doi. 10.1002/qua.24211

By:

Rodrigues, Marcelo O.;
de Paula, Marcos V.;
Wanderley, Kaline A.;
Vasconcelos, Iane B.;
Alves, Severino;
Soares, Thereza A.

Publication type:

Article

A novel set of β- N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3374, doi. 10.1002/qua.24222

By:

Turra, Kely Medeiros;
Pasqualoto, Kerly Fernanda Mesquita;
de Moraes Barros, Silvia Berlanga

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 20

Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone.

Cover Image, Volume 112, Issue 20.

Homology modeling studies of beta(1,3)- D-glucan synthase of Moniliophthora perniciosa.

Insights for design of Trypanosoma cruzi GAPDH inhibitors: A QM/MM MD study of 1,3-bisphospo- D-glyceric acid analogs.

Inverse virtual screening studies of selected natural compounds from cerrado.

Positive molecular ions and ion-neutral complexes in the gas phase: Structure and stability of C<sub>2</sub>H<sub>4</sub>O<sub>2</sub><sup>+·</sup> and C<sub>2</sub>H<sub>4</sub>O<sub>2</sub><sup>2+</sup> isomers.

Molecular dynamics study of uncharged bupivacaine enantiomers in phospholipid bilayers.

Benzothiadiazoles as DNA intercalators: Docking and simulation.

Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives.

Calculations of structures and reaction energy profiles of As<sub>2</sub>O<sub>3</sub> and As<sub>4</sub>O<sub>6</sub> species by quantum chemical methods.

Vertical triple ionization with diffusion quantum monte carlo.

Quadrupole moment of the hydrogen fluoride using the multireference Hartree-Fock CI method.

Molecular modeling of bioactive neuropeptides: Substrates of angiotensin I-converting enzyme.

Docking between natural peroxides and heme group by parametric method 6.

Inside Cover, Volume 112, Issue 20.

Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ-cyclodextrins.

Theoretical models for the antitrypanosomal activity of thiosemicarbazone derivatives.

Nicotinamide and picolinamide in phospholipid monolayers.

First-principles study of oxidized BC<sub>2</sub>N nanotubes.

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene.

Probability current in protein electron transfer: Löwdin population analysis.

Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach.

A novel set of β- N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation.