Anti-tubercular drug designing by structure based screening of combinatorial libraries.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1607, doi. 10.1007/s00894-010-0861-y
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 7
Results: 26
1
2
Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1635, doi. 10.1007/s00894-010-0867-5
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- Article
3
3,4,5-Trisubstituted-1,2,4-4 H-triazoles as WT and Y188L mutant HIV-1 non-nucleoside reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1537, doi. 10.1007/s00894-010-0857-7
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- Article
4
Coupling between the BLUF and EAL domains in the blue light-regulated phosphodiesterase BlrP1.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1579, doi. 10.1007/s00894-010-0842-1
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- Article
5
Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3′-bromopropiophenone and 4′-bromo-3-chloropropiophenone.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1587, doi. 10.1007/s00894-010-0863-9
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- Article
6
QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1599, doi. 10.1007/s00894-010-0862-x
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- Article
7
Computational investigation of the histidine ammonia-lyase reaction: a modified loop conformation and the role of the zinc(II) ion.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1551, doi. 10.1007/s00894-010-0849-7
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- Article
8
Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1565, doi. 10.1007/s00894-010-0860-z
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- Publication type:
- Article
9
Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1621, doi. 10.1007/s00894-010-0797-2
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- Article
10
Stucture of the complex between Mucor pusillus pepsin and the key domain of κ-casein for site-directed mutagenesis: a combined molecular modeling and docking approach.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1661, doi. 10.1007/s00894-010-0869-3
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- Article
11
Understanding the structure-activity relationship of betulinic acid derivatives as anti-HIV-1 agents by using 3D-QSAR and docking.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1643, doi. 10.1007/s00894-010-0870-x
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- Article
12
Theoretical study of structural patterns in CHOP isomers.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1719, doi. 10.1007/s00894-010-0872-8
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- Publication type:
- Article
13
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1625, doi. 10.1007/s00894-010-0859-5
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- Publication type:
- Article
14
Docking and molecular dynamics study on the inhibitory activity of N, N-disubstituted-trifluoro-3-amino-2-propanols-based inhibitors of cholesteryl ester transfer protein.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1727, doi. 10.1007/s00894-010-0881-7
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- Article
15
Flexibility of the exportins Cse1p and Xpot depicted by elastic network model.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1735, doi. 10.1007/s00894-010-0875-5
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- Publication type:
- Article
16
Theoretical study of hydrogen bond interactions of fluvastatin with ι-carrageenan and λ-carrageenan.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1669, doi. 10.1007/s00894-010-0878-2
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- Publication type:
- Article
17
Infrared and electronic absorption spectra of n-butyronitrile and its ions using Møller Plesset method.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1695, doi. 10.1007/s00894-010-0874-6
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- Publication type:
- Article
18
A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1679, doi. 10.1007/s00894-010-0871-9
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- Publication type:
- Article
19
The application of inverse Broyden's algorithm for modeling of crack growth in iron crystals.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1707, doi. 10.1007/s00894-010-0866-6
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- Article
20
Molecular dynamics simulation of ionic conductors: perspectives and limitations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1531, doi. 10.1007/s00894-010-0877-3
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- Publication type:
- Article
21
Theoretical study on modeling and prediction of optical rotation for biodegradable polymers containing α-amino acids using QSAR approaches.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1743, doi. 10.1007/s00894-010-0885-3
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- Publication type:
- Article
22
A versatile approach for modeling and simulating the tacticity of polymers.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1767, doi. 10.1007/s00894-010-0880-8
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- Publication type:
- Article
23
Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1801, doi. 10.1007/s00894-010-0886-2
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- Publication type:
- Article
24
Homology modeling and molecular dynamics simulations of MUC1-9/H-2K complex suggest novel binding interactions.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1817, doi. 10.1007/s00894-010-0884-4
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- Publication type:
- Article
25
A tool for the morphological analysis of mixtures of lipids and water in computer simulations.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1755, doi. 10.1007/s00894-010-0858-6
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- Publication type:
- Article
26
Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of antibacterial, antifungal, antiaging and antituberculosis drugs) studied by Cl NQR, H-O and H-N NQDR and DFT/QTAIM.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 7, p. 1781, doi. 10.1007/s00894-010-0876-4
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- Publication type:
- Article