Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 1

Results: 19

Structure and dynamics of human vimentin intermediate filament dimer and tetramer in explicit and implicit solvent models.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 37, doi. 10.1007/s00894-010-0696-6

By:

Zhao Qin;
Buehler, Markus J.

Publication type:

Article

A computational study of the mechanism of the unimolecular elimination of α, β-unsaturated aldehydes in the gas phase.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 21, doi. 10.1007/s00894-010-0700-1

By:

Erastova, Valentina;
Rodríguez-Otero, Jesús;
Cabaleiro-Lago, Enrique M.;
Peña-Gallego, Ángeles

Publication type:

Article

A leucine-rich repeat assembly approach for homology modeling of the human TLR5-10 and mouse TLR11-13 ectodomains.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 27, doi. 10.1007/s00894-010-0697-5

By:

Tiandi Wei;
Jing Gong;
Rössle, Shaila C.;
Jamitzky, Ferdinand;
Heckl, Wolfgang M.;
Stark, Robert W.

Publication type:

Article

Anthranilate derivatives as TACE inhibitors: Docking based CoMFA and CoMSIA analyses.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 9, doi. 10.1007/s00894-010-0695-7

By:

Bahia, Malkeet Singh;
Gunda, Shravan Kumar;
Gade, Shwetha Reddy;
Mahmood, Saikh;
Muttineni, Ravikumar;
Silakari, Om

Publication type:

Article

Electropolymerization of 3′,4′-disubstituted 2,2′:5′,2″-terthiophene derivatives. A theoretical and photovoltaic characterization.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 81, doi. 10.1007/s00894-010-0651-6

By:

Vélez, Jorge H.;
Gutiérrez-Oliva, Soledad;
Díaz, Fernando R.;
del Valle, Maria Angelica;
Toro-Labbé, Alejandro;
Bernède, Jean C.;
East, Gastón A.

Publication type:

Article

Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 73, doi. 10.1007/s00894-010-0707-7

By:

Duchstein, Patrick;
Zahn, Dirk

Publication type:

Article

Computational characterization of how the VX nerve agent binds human serum paraoxonase 1.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 97, doi. 10.1007/s00894-010-0693-9

By:

Fairchild, Steven Z.;
Peterson, Matthew W.;
Hamza, Adel;
Chang-Guo Zhan;
Cerasoli, Douglas M.;
Chang, Wenling E.

Publication type:

Article

3D-QSAR studies on caspase-mediated apoptosis activity of phenolic analogues.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 1, doi. 10.1007/s00894-010-0689-5

By:

Yuanqiang Wang;
Heng Zhang;
Yong Lin;
Qi Zhao;
Hui Liu;
Zhan Zhang;
Qingyou Xia;
Bo Zhu;
Zhihua Lin

Publication type:

Article

Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 49, doi. 10.1007/s00894-010-0704-x

By:

Senthilkumar, Palanivel;
Anbarasan, Ponnusamy Munusamy

Publication type:

Article

Urocanic acid as an efficient hydroxyl radical scavenger: a quantum theoretical study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 59, doi. 10.1007/s00894-010-0699-3

By:

Tiwari, Saumya;
Chand Mishra, Phool

Publication type:

Article

Carbon doped boron phosphide nanotubes: A computational study.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 89, doi. 10.1007/s00894-010-0702-z

By:

Mirzaei, Mahmoud

Publication type:

Article

Conformational analysis of piperazine and piperidine analogs of GBR 12909: stochastic approach to evaluating the effects of force fields and solvent.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 181, doi. 10.1007/s00894-010-0712-x

By:

Pandit, Deepangi;
Roosma, William;
Misra, Milind;
Gilbert, Kathleen M.;
Skawinski, William J.;
Venanzi, Carol A.

Publication type:

Article

Equivalent potential of water for the electronic structure of glycine.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 111, doi. 10.1007/s00894-010-0705-9

By:

Min Peng;
Haoping Zheng

Publication type:

Article

Hydroxyl group as a substituent with varying electronic properties: Effect of strength of H-bonding on charge density changes in Ph-OH...F complexes.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 125, doi. 10.1007/s00894-010-0703-y

By:

Szatyłowicz, Halina;
Krygowski, Tadeusz Marek;
Jezierska-Mazzarello, Aneta

Publication type:

Article

Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 201, doi. 10.1007/s00894-010-0684-x

By:

Tosco, Paolo;
Balle, Thomas

Publication type:

Article

Binding Selectivity of RecA to a single stranded DNA, a computational approach.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 133, doi. 10.1007/s00894-010-0694-8

By:

Carra, Claudio;
Cucinotta, Francis A.

Publication type:

Article

Ligand-based and structure-based approaches in identifying ideal pharmacophore against c-Jun N-terminal kinase-3.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 151, doi. 10.1007/s00894-010-0701-0

By:

Kumar, B. V. S.;
Kotla, Rohith;
Buddiga, Revanth;
Roy, Jyoti;
Singh, Sardar Shamshair;
Gundla, Rambabu;
Ravikumar, Muttineni;
Sarma, Jagarlapudi A. R. P.

Publication type:

Article

Experimental and theoretical investigations on the structure-properties interrelationship of the gadolinium-vanadate-germanate glasses.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 165, doi. 10.1007/s00894-010-0706-8

By:

Rada, Simona;
Chelcea, Ramona;
Culea, Eugen

Publication type:

Article

Optimal molecular structures of prion AGAAAAGA amyloid fibrils formatted by simulated annealing.

Published in:

Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 173, doi. 10.1007/s00894-010-0691-y

By:

Jiapu Zhang

Publication type:

Article