[NMR images] BioInsilico.blogspot.com: Protein Structure Prediction
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27/06/2013 2:11:11 PM GMT
BioInsilico.blogspot.com: Protein Structure Prediction
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nmrlearner
NMR pictures
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06-27-2013 02:10 PM
SHIFTX2: significantly improved protein chemical shift prediction
SHIFTX2: significantly improved protein chemical shift prediction
Abstract A new computer program, called SHIFTX2, is described which is capable of rapidly and accurately calculating diamagnetic 1H, 13C and 15N chemical shifts from protein coordinate data. Compared to its predecessor (SHIFTX) and to other existing protein chemical shift prediction programs, SHIFTX2 is substantially more accurate (up to 26% better by correlation coefficient with an RMS error that is up to 3.3Ã? smaller) than the next best performing program. It also provides significantly more coverage (up to 10% more),...
nmrlearner
Journal club
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04-01-2011 09:31 PM
4D prediction of protein 1H chemical shifts
4D prediction of protein 1H chemical shifts
Abstract A 4D approach for protein 1H chemical shift prediction was explored. The 4th dimension is the molecular flexibility, mapped using molecular dynamics simulations. The chemical shifts were predicted with a principal component model based on atom coordinates from a database of 40 protein structures. When compared to the corresponding non-dynamic (3D) model, the 4th dimension improved prediction by 6â??7%. The prediction method achieved RMS errors of 0.29 and 0.50 ppm for Hα and HN shifts, respectively. However, for individual proteins...
nmrlearner
Journal club
0
01-09-2011 12:46 PM
[NMR paper] TOUCHSTONEX: protein structure prediction with sparse NMR data.
TOUCHSTONEX: protein structure prediction with sparse NMR data.
Related Articles TOUCHSTONEX: protein structure prediction with sparse NMR data.
Proteins. 2003 Nov 1;53(2):290-306
Authors: Li W, Zhang Y, Kihara D, Huang YJ, Zheng D, Montelione GT, Kolinski A, Skolnick J
TOUCHSTONEX, a new method for folding proteins that uses a small number of long-range contact restraints derived from NMR experimental NOE (nuclear Overhauser enhancement) data, is described. The method employs a new lattice-based, reduced model of proteins that explicitly...
nmrlearner
Journal club
0
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...
nmrlearner
Journal club
0
11-19-2010 08:32 PM
[BMNRC community] The PSIPRED Protein Structure Prediction Server
The PSIPRED Protein Structure Prediction Server
http://bioinf.cs.ucl.ac.uk/psipred/
Go to BMNRC community to find more info about this topic.
Prediction of protein stability after mutation
If you want to make a mutation in your protein to make it behave better in NMR tube, you may consider predicting the change of protein stability and function upon the mutation...it may help to prevent months of wasted time.
Check these web servers: StabilityI-Mutant 2.0
Fold-X
PoPMuSiC
MUpro
Function general
PolyPhen