I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe !
Before somebody starts a 'blog-war', please convince me that 1000's of literature citations claiming that a terminal CH3 in an alkyl-chain resonates at 14ppm, are wrong - I will immediately publish here an "Erratum".
In order to make the superior CSEARCH-technology available free-of-charge an interface can be found at
An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude
An NMR-based scoring function improves the accuracy of binding pose predictions by docking by two orders of magnitude
Abstract Low-affinity ligands can be efficiently optimized into high-affinity drug leads by structure based drug design when atomic-resolution structural information on the protein/ligand complexes is available. In this work we show that the use of a few, easily obtainable, experimental restraints improves the accuracy of the docking experiments by two orders of magnitude. The experimental data are measured in nuclear magnetic resonance spectra and consist of...
nmrlearner
Journal club
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12-17-2011 04:44 AM
[CNS Yahoo group] Double protonated His side chains have charge +1 independent of pH
Double protonated His side chains have charge +1 independent of pH
Hi all, I am using ccpn/aria/cns combination for my structural work. I discovered a probably bad fact during the aria/cns structure calculation. In the ccpn
More...
nmrlearner
News from other NMR forums
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01-20-2011 03:28 AM
[NMR paper] NMR structural characterization and computational predictions of the major intermediate in oxidative folding of leech carboxypeptidase inhibitor.
NMR structural characterization and computational predictions of the major intermediate in oxidative folding of leech carboxypeptidase inhibitor.
Related Articles NMR structural characterization and computational predictions of the major intermediate in oxidative folding of leech carboxypeptidase inhibitor.
Structure. 2005 Aug;13(8):1193-202
Authors: Arolas JL, D'Silva L, Popowicz GM, Aviles FX, Holak TA, Ventura S
The III-A intermediate constitutes the major rate-determining step in the oxidative folding of leech carboxypeptidase inhibitor...
nmrlearner
Journal club
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12-01-2010 06:56 PM
[NMR paper] Rearrangement of charge-charge interactions in variant ubiquitins as detected by doub
Rearrangement of charge-charge interactions in variant ubiquitins as detected by double-mutant cycles and NMR.
Related Articles Rearrangement of charge-charge interactions in variant ubiquitins as detected by double-mutant cycles and NMR.
J Mol Biol. 2003 Sep 26;332(4):927-36
Authors: Sundd M, Robertson AD
Previous studies of ubiquitin disclosed numerous charge-charge interactions on the protein's surface. To investigate how neighboring residues influence the strength of these interactions, double-mutant cycles are combined with pK(a)...
nmrlearner
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11-24-2010 09:16 PM
[Question from NMRWiki Q&A forum] How to plot chemical shift predictions obtained form SPARTA?
How to plot chemical shift predictions obtained form SPARTA?
Dear friends,
I had a mutation in my protein and now I have some amino acids around mutation remained unassigned. To get a way to find the missing peaks I modelled the mutated protein with modeller and out of the pdb file I got the chemical shift predictions using SPARTA. Now that I have chemical shift predictions I want to plot them like a spectra and overlay them to my real spectra to see if it will help me to assign some of the missing peaks. I know for solid-state NMR there is a software, but what about solution NMR?
...
nmrlearner
News from other NMR forums
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11-18-2010 06:16 PM
[CSEARCH NMR-Database blog] CNMR-Predictions free of charge
CNMR-Predictions free of charge
Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at
http://nmrpredict.orc.univie.ac.at/chemspider_nmrshiftdb.html
I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe !
Before somebody starts a 'blog-war', please convince me that 1000's of literature citations claiming that a terminal CH3 in an alkyl-chain resonates at 14ppm, are wrong - I will immediately publish here an "Erratum".
nmrlearner
News from NMR blogs
0
08-22-2010 02:08 AM
[CSEARCH NMR-Database blog] CNMR-Predictions free of charge
CNMR-Predictions free of charge
Chemspider has launched C13-NMR predictions using the NMRSHIFTDB-database system. An (again critical) evaluation can be found at
http://nmrpredict.orc.univie.ac.at/chemspider_nmrshiftdb.html
I strongly recommend to take a textbook on Carbon-NMR and to rerun the examples I have shown on my webpage - otherwise you won't believe !
Before somebody starts a 'blog-war', please convince me that 1000's of literature citations claiming that a terminal CH3 in an alkyl-chain resonates at 14ppm, are wrong - I will immediately publish here an "Erratum".
CNMR-Predictions free of charge
Linear Mode
