From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-chemistry/parassign/metadata.xml | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) create mode 100644 sci-chemistry/parassign/metadata.xml (limited to 'sci-chemistry/parassign/metadata.xml') diff --git a/sci-chemistry/parassign/metadata.xml b/sci-chemistry/parassign/metadata.xml new file mode 100644 index 000000000000..f230593f73e9 --- /dev/null +++ b/sci-chemistry/parassign/metadata.xml @@ -0,0 +1,27 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + +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. + + -- cgit v1.2.3