Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 5

Results: 23

Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1047, doi. 10.1007/s00894-009-0618-7

By:

Al-qattan, Mohammed Noor;
Mordi, Mohd Nizam

Publication type:

Article

Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1039, doi. 10.1007/s00894-009-0616-9

By:

Mascayano, Carolina;
Núñez, Gabriel;
Acevedo, Waldo;
Rezende, Marcos Caroli

Publication type:

Article

AM1* parameters for gold.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1029, doi. 10.1007/s00894-009-0613-z

By:

Kayi, Hakan

Publication type:

Article

Effect of pathogenic mutations on the structure and dynamics of Alzheimer’s Aβ42-amyloid oligomers.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1011, doi. 10.1007/s00894-009-0611-1

By:

Kassler, Kristin;
Horn, Anselm H. C.;
Sticht, Heinrich

Publication type:

Article

Site-directed fragment-based generation of virtual sialic acid databases against influenza A hemagglutinin.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 975, doi. 10.1007/s00894-009-0606-y

By:

Al-qattan, Mohammed Noor;
Mordi, Mohd Nizam

Publication type:

Article

Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1021, doi. 10.1007/s00894-009-0605-z

By:

Zhou, Yang;
Long, XinPing;
Shu, YuanJie

Publication type:

Article

Exploration of structure, potential energy surface, and stability of planar C3B3.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 939, doi. 10.1007/s00894-009-0604-0

By:

Shao, Jingling;
Shi, Rongwei;
Wang, Cheng;
Zhu, Xiaolei;
Lu, Xiaohua

Publication type:

Article

Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 965, doi. 10.1007/s00894-009-0603-1

By:

Varadwaj, Pradeep Risikrishna

Publication type:

Article

Homology modelling of a sensor histidine kinase from Aeromonas hydrophila.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1003, doi. 10.1007/s00894-009-0602-2

By:

Fazil, Mobashar Hussain Urf Turabe;
Kumar, Sunil;
Subbarao, Naidu;
Pandey, Haushila Prasad;
Singh, Durg Vijai

Publication type:

Article

Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 993, doi. 10.1007/s00894-009-0601-3

By:

Liu, Gen-Yan;
Ju, Xiu-Lian;
Cheng, Jin

Publication type:

Article

Insight into the interaction sites between fatty acid binding proteins and their ligands.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 929, doi. 10.1007/s00894-009-0599-6

By:

Levin, Lihie Ben-Avraham;
Ganoth, Assaf;
Amram, Shay;
Nachliel, Esther;
Gutman, Menachem;
Tsfadia, Yossi

Publication type:

Article

A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 903, doi. 10.1007/s00894-009-0598-7

By:

Luo, Wenjia;
Pei, Jianfeng;
Zhu, Yushan

Publication type:

Article

DFT calculations on nitrodiborane compounds as new potential high energy materials.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 915, doi. 10.1007/s00894-009-0597-8

By:

Abdelmalik, John;
Ball, David W.

Publication type:

Article

Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 951, doi. 10.1007/s00894-009-0596-9

By:

Roy, Kunal;
Paul, Somnath

Publication type:

Article

A possible crystal volume factor in the impact sensitivities of some energetic compounds.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 895, doi. 10.1007/s00894-009-0587-x

By:

Pospíšil, Miroslav;
Vávra, Pavel;
Concha, Monica C.;
Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Nitroborazines as potential high energy materials: density functional theoretical calculations.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 857, doi. 10.1007/s00894-009-0586-y

By:

Janning, Jay D.;
Ball, David W.

Publication type:

Article

Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 841, doi. 10.1007/s00894-009-0585-z

By:

Davari, Mehdi D.;
Bahrami, Homayoon;
Haghighi, Zahra Zolmajd;
Zahedi, Mansour

Publication type:

Article

Receptor based 3D-QSAR to identify putative binders of Mycobacterium tuberculosis Enoyl acyl carrier protein reductase.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 877, doi. 10.1007/s00894-009-0584-0

By:

Kumar, Ashutosh;
Siddiqi, Mohammad Imran

Publication type:

Article

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution – a comparison and validation of semi-empirical methods.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 863, doi. 10.1007/s00894-009-0583-1

By:

Justino, Gonçalo C.;
Vieira, Abel J. S. C.

Publication type:

Article

Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 825, doi. 10.1007/s00894-009-0579-x

By:

Fragoso, Thaís P.;
de Mesquita Carneiro, José Walkimar;
Vargas, Maria D.

Publication type:

Article

Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 831, doi. 10.1007/s00894-009-0578-y

By:

Ash, Sankarlal;
De, Sankar Prasad;
Pyne, Santanu;
Misra, Ajay

Publication type:

Article

Evaluation of the impact of functional diversification on Poaceae, Brassicaceae, Fabaceae, and Pinaceae alcohol dehydrogenase enzymes.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 919, doi. 10.1007/s00894-009-0576-0

By:

Thompson, Claudia E.;
Fernandes, Cláudia L.;
Norberto de Souza, Osmar;
de Freitas, Loreta B.;
Salzano, Francisco M.

Publication type:

Article

Call for papers: Symposium on âTautomers and biology,â American Chemical Society National Meeting, Boston, MA, USA, August 2010.

Published in:: Journal of Molecular Modeling, 2010, v. 16, n. 5, p. 1059, doi. 10.1007/s00894-010-0655-2
Publication type:: Article

Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 5

Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities.

Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study.

AM1* parameters for gold.

Effect of pathogenic mutations on the structure and dynamics of Alzheimer’s Aβ<sub>42</sub>-amyloid oligomers.

Site-directed fragment-based generation of virtual sialic acid databases against influenza A hemagglutinin.

Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds.

Exploration of structure, potential energy surface, and stability of planar C<sub>3</sub>B<sub>3</sub>.

Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology.

Homology modelling of a sensor histidine kinase from Aeromonas hydrophila.

Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling.

Insight into the interaction sites between fatty acid binding proteins and their ligands.

A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity.

DFT calculations on nitrodiborane compounds as new potential high energy materials.

Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives.

A possible crystal volume factor in the impact sensitivities of some energetic compounds.

Nitroborazines as potential high energy materials: density functional theoretical calculations.

Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives.

Receptor based 3D-QSAR to identify putative binders of Mycobacterium tuberculosis Enoyl acyl carrier protein reductase.

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution – a comparison and validation of semi-empirical methods.

Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones.

Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study.

Evaluation of the impact of functional diversification on Poaceae, Brassicaceae, Fabaceae, and Pinaceae alcohol dehydrogenase enzymes.

Call for papers: Symposium on âTautomers and biology,â American Chemical Society National Meeting, Boston, MA, USA, August 2010.