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Diffstat (limited to 'sci-chemistry/parassign/metadata.xml')
| -rw-r--r-- | sci-chemistry/parassign/metadata.xml | 27 |
1 files changed, 27 insertions, 0 deletions
diff --git a/sci-chemistry/parassign/metadata.xml b/sci-chemistry/parassign/metadata.xml new file mode 100644 index 000000000000..144ad6d646ca --- /dev/null +++ b/sci-chemistry/parassign/metadata.xml @@ -0,0 +1,27 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <herd>sci-chemistry</herd> + <maintainer> + <email>jlec@gentoo.org</email> + </maintainer> + <longdescription> +The use of paramagnetic NMR data for the refinement of structures of proteins +and protein complexes is widespread. However, the power of paramagnetism for +protein assignment has not yet been fully exploited. PARAssign is software that +uses pseudocontact shift data derived from several paramagnetic centers attached +to the protein to obtain amide and methyl assignments. The ability of PARAssign +to perform assignment when the positions of the paramagnetic centers are known +and unknown is demonstrated. PARAssign has been tested using synthetic data for +methyl assignment of a 47 kDa protein, and using both synthetic and experimental +data for amide assignment of a 14 kDa protein. The complex fitting space +involved in such an assignment procedure necessitates that good starting +conditions are found, both regarding placement and strength of paramagnetic +centers. These starting conditions are obtained through automated tensor +placement and user-defined tensor parameters. The results presented herein +demonstrate that PARAssign is able to successfully perform resonance assignment +in large systems with a high degree of reliability. This software provides a +method for obtaining the assignments of large systems, which may previously have +been unassignable, by using 2D NMR spectral data and a known protein structure. +</longdescription> +</pkgmetadata> |