Related ArticlesPSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics.
J Biomol NMR. 1998 Nov;12(4):553-7
Authors: Banci L, Bertini I, Cremonini MA, Gori-Savellini G, Luchinat C, Wüthrich K, Güntert P
The program DYANA, for calculation of solution structures of biomolecules with an algorithm based on simulated annealing by torsion angle dynamics, has been supplemented with a new routine, PSEUDYANA, that enables efficient use of pseudocontact shifts as additional constraints in structure calculations of paramagnetic metalloproteins. PSEUDYANA can determine the location of the metal ion inside the protein frame and allows to define a single tensor of magnetic susceptibility from a family of conformers. As an illustration, a PSEUDYANA structure calculation is provided for a metal-undecapeptide complex, where simulated pseudocontact shifts but no NOE restraints are used as conformational constraints.
Simultaneous single-structure and bundle representation of protein NMR structures in torsion angle space
Simultaneous single-structure and bundle representation of protein NMR structures in torsion angle space
Abstract A method is introduced to represent an ensemble of conformers of a protein by a single structure in torsion angle space that lies closest to the averaged Cartesian coordinates while maintaining perfect covalent geometry and on average equal steric quality and an equally good fit to the experimental (e.g. NMR) data as the individual conformers of the ensemble. The single representative â??regmean structureâ?? is obtained by simulated annealing in torsion angle space with the...
nmrlearner
Journal club
0
02-25-2012 12:16 AM
[NMR paper] NMR structures of paramagnetic metalloproteins.
NMR structures of paramagnetic metalloproteins.
Related Articles NMR structures of paramagnetic metalloproteins.
Q Rev Biophys. 2005 May;38(2):167-219
Authors: Arnesano F, Banci L, Piccioli M
Metalloproteins represent a large share of the proteome and many of them contain paramagnetic metal ions. The knowledge, at atomic resolution, of their structure in solution is important to understand processes in which they are involved, such as electron transfer mechanisms, enzymatic reactions, metal homeostasis and metal trafficking, as well as...
nmrlearner
Journal club
0
11-25-2010 08:21 PM
[NMR paper] Torsion angle dynamics for NMR structure calculation with the new program DYANA.
Torsion angle dynamics for NMR structure calculation with the new program DYANA.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Torsion angle dynamics for NMR structure calculation with the new program DYANA.
J Mol Biol. 1997 Oct 17;273(1):283-98
Authors: Güntert P, Mumenthaler C, Wüthrich K
The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and...
nmrlearner
Journal club
0
08-22-2010 05:08 PM
[NMR paper] Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculatio
Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculation.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculation.
J Magn Reson. 1997 Jan;124(1):154-64
Authors: Stein EG, Rice LM, Brünger AT
Molecular dynamics in torsion-angle space was applied to nuclear magnetic resonance structure calculation using nuclear Overhauser effect-derived distances and...
nmrlearner
Journal club
0
08-22-2010 03:31 PM
[NMR paper] Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculatio
Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculation.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Torsion-angle molecular dynamics as a new efficient tool for NMR structure calculation.
J Magn Reson. 1997 Jan;124(1):154-64
Authors: Stein EG, Rice LM, Brünger AT
Molecular dynamics in torsion-angle space was applied to nuclear magnetic resonance structure calculation using nuclear Overhauser effect-derived distances and...
nmrlearner
Journal club
0
08-22-2010 03:03 PM
[NMR paper] Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigatio
Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigation of the thiocyanate adduct of the cobalt (II)-substituted human carbonic anhydrase II.
Related Articles Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigation of the thiocyanate adduct of the cobalt (II)-substituted human carbonic anhydrase II.
J Magn Reson B. 1994 Jul;104(3):230-9
Authors: Bertini I, Jonsson BH, Luchinat C, Pierattelli R, Vila AJ
The title protein with MW 30,000 containing high-spin cobalt (II) has been...
nmrlearner
Journal club
0
08-22-2010 03:33 AM
[NMR paper] Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigatio
Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigation of the thiocyanate adduct of the cobalt (II)-substituted human carbonic anhydrase II.
Related Articles Strategies of signal assignments in paramagnetic metalloproteins. An NMR investigation of the thiocyanate adduct of the cobalt (II)-substituted human carbonic anhydrase II.
J Magn Reson B. 1994 Jul;104(3):230-9
Authors: Bertini I, Jonsson BH, Luchinat C, Pierattelli R, Vila AJ
The title protein with MW 30,000 containing high-spin cobalt (II) has been...
PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion
Linear Mode
