Related ArticlesA novel approach for assessing macromolecular complexes combining soft-docking calculations with NMR data.
Protein Sci. 2001 Oct;10(10):2131-7
Authors: Morelli XJ, Palma PN, Guerlesquin F, Rigby AC
We present a novel and efficient approach for assessing protein-protein complex formation, which combines ab initio docking calculations performed with the protein docking algorithm BiGGER and chemical shift perturbation data collected with heteronuclear single quantum coherence (HSQC) or TROSY nuclear magnetic resonance (NMR) spectroscopy. This method, termed "restrained soft-docking," is validated for several known protein complexes. These data demonstrate that restrained soft-docking extends the size limitations of NMR spectroscopy and provides an alternative method for investigating macromolecular protein complexes that requires less experimental time, effort, and resources. The potential utility of this novel NMR and simulated docking approach in current structural genomic initiatives is discussed.
Postdoctoral Fellow in NMR of Macromolecular Complexes ...
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Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Binding site identification and structure determination of protein-ligand complexes by NMR a semiautomated approach.
Methods Enzymol. 2011;493:241-75
Authors: Ziarek JJ, Peterson FC, Lytle BL, Volkman BF
Over the last 15years, the role of NMR spectroscopy in the lead identification and optimization stages of pharmaceutical drug discovery has steadily increased. NMR occupies a unique niche in the biophysical analysis of drug-like...
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03-05-2011 01:02 PM
Macromolecular NMR spectroscopy for the non-spectroscopist: beyond macromolecular solution structure determination.
Macromolecular NMR spectroscopy for the non-spectroscopist: beyond macromolecular solution structure determination.
Macromolecular NMR spectroscopy for the non-spectroscopist: beyond macromolecular solution structure determination.
FEBS J. 2011 Jan 7;
Authors: Bieri M, Kwan AH, Mobli M, King GF, Mackay JP, Gooley PR
A strength of NMR spectroscopy is its ability to monitor, on an atomic level, molecular changes and interactions. In this article, which is intended for non-spectroscopists, we describe major uses of NMR in protein science beyond...
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01-11-2011 11:27 PM
[NMR paper] Filtering and selection of structural models: combining docking and NMR.
Filtering and selection of structural models: combining docking and NMR.
Related Articles Filtering and selection of structural models: combining docking and NMR.
Proteins. 2003 Oct 1;53(1):18-32
Authors: Dobrodumov A, Gronenborn AM
It is generally accepted that protein structures are more conserved than protein sequences, and 3D structure determination by computer simulations have become an important necessity in the postgenomic area. Despite major successes no robust, fast, and automated ab initio prediction algorithms for deriving accurate...
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11-24-2010 09:16 PM
[NMR paper] Structure prediction of protein complexes by an NMR-based protein docking algorithm.
Structure prediction of protein complexes by an NMR-based protein docking algorithm.
Related Articles Structure prediction of protein complexes by an NMR-based protein docking algorithm.
J Biomol NMR. 2001 May;20(1):15-21
Authors: Kohlbache O, Burchardt A, Moll A, Hildebrandt A, Bayer P, Lenhof HP
Protein docking algorithms can be used to study the driving forces and reaction mechanisms of docking processes. They are also able to speed up the lengthy process of experimental structure elucidation of protein complexes by proposing potential...
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11-19-2010 08:32 PM
[NMR paper] Heteronuclear NMR and soft docking: an experimental approach for a structural model o
Heteronuclear NMR and soft docking: an experimental approach for a structural model of the cytochrome c553-ferredoxin complex.
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Biochemistry. 2000 Mar 14;39(10):2530-7
Authors: Morelli X, Dolla A, Czjzek M, Palma PN, Blasco F, Krippahl L, Moura JJ, Guerlesquin F
The combination of docking algorithms with NMR data has been developed extensively for the studies of protein-ligand interactions. However, to...
A novel approach for assessing macromolecular complexes combining soft-docking calcul
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