Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H receptor antagonists.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 921, doi. 10.1007/s00894-010-0779-4
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 5
Results: 31
1
2
Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring $$ \left( {\hbox{BNN}} \right)_3^{+} $$ and X1X2 (X1, X2 = F, Cl, Br)
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 929, doi. 10.1007/s00894-010-0790-9
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- Publication type:
- Article
3
Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 939, doi. 10.1007/s00894-010-0788-3
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- Publication type:
- Article
4
Structural change from doping the gold cluster.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 955, doi. 10.1007/s00894-010-0793-6
- By:
- Publication type:
- Article
5
Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 961, doi. 10.1007/s00894-010-0783-8
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- Publication type:
- Article
6
Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 971, doi. 10.1007/s00894-010-0795-4
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- Publication type:
- Article
7
Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 979, doi. 10.1007/s00894-010-0789-2
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- Publication type:
- Article
8
Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 987, doi. 10.1007/s00894-010-0794-5
- By:
- Publication type:
- Article
9
Electronic and molecular structure of M-DNA fragments.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 997, doi. 10.1007/s00894-010-0796-3
- By:
- Publication type:
- Article
10
Search for structures, potential energy surfaces, and stabilities of planar BP(n = 1 ∼ 7).
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1007, doi. 10.1007/s00894-010-0801-x
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- Publication type:
- Article
11
Nitrosation of malononitrile by HONO, ClNO and NO: A theoretical study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1017, doi. 10.1007/s00894-010-0799-0
- By:
- Publication type:
- Article
12
Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1029, doi. 10.1007/s00894-010-0800-y
- By:
- Publication type:
- Article
13
A DFT study of addition reaction between fragment ion (CH) units and fullerene (C) molecule.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1035, doi. 10.1007/s00894-010-0798-1
- By:
- Publication type:
- Article
14
Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1041, doi. 10.1007/s00894-010-0805-6
- By:
- Publication type:
- Article
15
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1051, doi. 10.1007/s00894-010-0802-9
- By:
- Publication type:
- Article
16
Nucleation and mobility model of Ag clusters adsorbed on perfect and oxygen vacancy MgO surfaces.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1061, doi. 10.1007/s00894-010-0809-2
- By:
- Publication type:
- Article
17
Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: A comparative study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1207, doi. 10.1007/s00894-010-0803-8
- By:
- Publication type:
- Article
18
Structures of Au/Pt bimetallic clusters: homogeneous or segregated?
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1069, doi. 10.1007/s00894-010-0815-4
- By:
- Publication type:
- Article
19
Theoretical investigation of ZnO and its doping clusters.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1075, doi. 10.1007/s00894-010-0814-5
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- Publication type:
- Article
20
ATP and its N-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1081, doi. 10.1007/s00894-010-0808-3
- By:
- Publication type:
- Article
21
DFT modeling on the suitable crown ether architecture for complexation with Cs and Sr metal ions.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1091, doi. 10.1007/s00894-010-0812-7
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- Publication type:
- Article
22
Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH $$ \left( {{}^3\Sigma_g^{-} } \right) $$ and H, Li, Na, Be or Mg.
- Published in:
- 2011
- By:
- Publication type:
- Correction Notice
23
Study of interactions between Mycobacterium tuberculosis proteins: SigK and anti-SigK.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1109, doi. 10.1007/s00894-010-0792-7
- By:
- Publication type:
- Article
24
A tricotage-like failure of nanographene.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1121, doi. 10.1007/s00894-010-0816-3
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- Publication type:
- Article
25
First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1133, doi. 10.1007/s00894-010-0818-1
- By:
- Publication type:
- Article
26
Molecular dynamics simulation of drug uptake by polymer.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1141, doi. 10.1007/s00894-010-0811-8
- By:
- Publication type:
- Article
27
Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1149, doi. 10.1007/s00894-010-0817-2
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- Publication type:
- Article
28
Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO/N mixtures.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1163, doi. 10.1007/s00894-010-0810-9
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- Publication type:
- Article
29
Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1173, doi. 10.1007/s00894-010-0821-6
- By:
- Publication type:
- Article
30
Molecular dynamics simulations of the minor ampullate spidroin modular amino acid sequence from Parawixia bistriatra: insights into silk tertiary structure and fibre formation.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1183, doi. 10.1007/s00894-010-0823-4
- By:
- Publication type:
- Article
31
3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 5, p. 1191, doi. 10.1007/s00894-010-0820-7
- By:
- Publication type:
- Article