erkale
- Ebuilds: 1, Testing: 0_p20220106 Description:
ERKALE is a quantum chemistry program used to solve the electronic
structure of atoms, molecules and molecular clusters. It was developed at
the University of Helsinki, and is currently developed at Aalto University.
The main use of ERKALE is the computation of x-ray properties, such as
ground-state electron momentum densities and Compton profiles, and core
(x-ray absorption and x-ray Raman scattering) and valence electron
excitation spectra of atoms and molecules.
Homepage:https://github.com/susilehtola/erkale License: GPL-2
mics
- Ebuilds: 1, Testing: 1.00.2011.327.12.00-r1 Description: Prediction of Protein Structural Motifs from NMR Chemical Shifts
Homepage:https://spin.niddk.nih.gov/bax/software/MICS/ License: all-rights-reserved
panav
- Ebuilds: 1, Testing: 0.20130730 Description:
It has been estimated that more than 20% of the proteins in the BMRB are
improperly referenced and that about 1% of all chemical shift assignments are
mis-assigned. These statistics also reflect the likelihood that any newly
assigned protein will have shift assignment or shift referencing errors. The
relatively high frequency of these errors continues to be a concern for the
biomolecular NMR community. While several programs do exist to detect and/or
correct chemical shift mis-referencing or chemical shift mis-assignments, most
can only do one, or the other. The one program (SHIFTCOR) that is capable of
handling both chemical shift mis-referencing and mis-assignments, requires the
3D structure coordinates of the target protein. Given that chemical shift
mis-assignments and chemical shift re-referencing issues should ideally be
addressed prior to 3D structure determination, there is a clear need to develop
a structure-independent approach. Here, we present a new structure-independent
protocol, which is based on using residue-specific and secondary
structure-specific chemical shift distributions calculated over
small (3–6 residue) fragments to identify mis-assigned resonances. The method
is also able to identify and re-reference mis-referenced chemical shift
assignments. Comparisons against existing re-referencing or mis-assignment
detection programs show that the method is as good or superior to existing
approaches.
Homepage:https://link.springer.com/article/10.1007%2Fs10858-010-9407-y/fulltext.html License: all-rights-reserved