Share This Author
Multivariate Analysis in Metabolomics.
The use of multivariate analysis for metabolomics is discussed, as well as common pitfalls and misconceptions, and spectral features contributing most to variation or separation are identified for further analysis.
Automated analysis of protein NMR assignments using methods from artificial intelligence.
An expert system for determining resonance assignments from NMR spectra of proteins, AUTOASSIGN obtained an average of 98% of sequence-specific spin-system assignments with an error rate of less than 0.5%.
The future of NMR-based metabolomics.
Amino Acid Catabolism in Staphylococcus aureus and the Function of Carbon Catabolite Repression
The data show that pathways important for glutamate catabolism or ATP generation via Pta/AckA are important for growth in niches where glucose is not abundant, such as abscesses within skin and soft tissue infections and transcriptional analyses demonstrated that expression levels of genes coding for the enzymes that synthesize glutamate from proline, arginine, and histidine are repressed by CcpA and carbon catabolite repression.
PCA as a practical indicator of OPLS-DA model reliability.
Supporting by the results of Monte Carlo analyses of PCA group separations and OPLS-DA cross-validation metrics, practical guidelines andCross-validatory recommendations for reliable inference from PCA and O PLS-da models are provided.
Structure-based design of a novel, potent, and selective inhibitor for MMP-13 utilizing NMR spectroscopy and computer-aided molecular design
It was shown that inhibitor CL-82198 bound within the entire S1‘ pocket of M MP-13 which is the basis of its selectivity against MMP-1, MM...
Protein NMR recall, precision, and F-measure scores (RPF scores): structure quality assessment measures based on information retrieval statistics.
- Yuanpeng Janet Huang, R. Powers, G. Montelione
- Computer ScienceJournal of the American Chemical Society
- 16 February 2005
New NMR quality assessment scores, including Recall, Precision, and F-measure scores (referred to here are "NMR RPF" scores), are described, which quickly provide global measures of the goodness-of-fit of the 3D structures with NOESY peak lists using methods from information retrieval statistics.
CcpA Regulates Arginine Biosynthesis in Staphylococcus aureus through Repression of Proline Catabolism
It is demonstrated here that inactivation of ccpA facilitates the synthesis of arginine via the urea cycle utilizing proline as a substrate, and data support the conclusion that S. aureus synthesizesArginine from proline during growth on secondary carbon sources.
A common sense approach to peak picking in two-, three-, and four-dimensional spectra using automatic computer analysis of contour diagrams