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This page was last edited on 1 July , at The internal variable module IVM 6 is used to manipulate coordinates either by molecular dynamics or gradient minimization. The following Section presents a brief introduction to the Python interface. Hunter JD Matplotlib: J Phys Chem B
This scientific software article is a stub. A major enhancement to the ensemble refinement facility has been the ability to determine ensemble member populations in concert with xplod determination.
Xplor-NIH for molecular structure determination from NMR and other data sources.
These functions configure those degrees of freedom not already cplor, for either torsion or Cartesian degrees of freedom, respectively. In the source package, components are tested hierarchically: PDBTool object, but in most scripts, higher level functions perform this function.
Crystallography of xplro macromolecules. They can be read as a single set, or placed in separate terms for convenience, but in the later case they must be linked so that they share the overall RDC scale factor. J Magn Reson Series B This term is only meaningful in the context of an EnsembleSimulation.
Xplor-NIH for molecular structure determination from NMR and other data sources.
Failure of the method is clearly indicated by lack of convergence of assignment likelihoods, and by a large spread poor precision in the calculated set of structures. Backbone amide hydrogen bonding is encoded via two terms.
For some energy terms, averages of associated properties are reported in the. Hunter JD Matplotlib: The EEFx term also contains an implicit representation of lipid bilayer membranes, 64 in which the dielectric constant modulates from that of bulk xpllor at the membrane surface, to that appropriate for the lipid interior.
Acknowledgments Many of the components of this package are the product of a large number of workers over three decades. Hence, in strict symmetry calculations it is convenient to switch the current Simulation between the initial XplorSimulation containing protomer coordinates, and the SymSimulation which contains coordinates of the full construct using the function simulation.
IVM objects can be created by the ivm. Xlor addition to setting a minimum ensemble population, instabilities due to wild gyrations in ensemble population values early in structure calculations are avoided by introducing a stabilizing energy term:.
Structure Refinement Using XPLOR-NIH - Wiki
EEFx It has been noted that refinement of NMR structures in fully realistic force fields including electrostatics and xpor effects of solvent can improve NMR structures. Loading PSF information from a file, or generating it from sequence. Journal of the American Chemical Society.
Here, coordinates are read in mmCIF format. A detailed listing of the specific violations for each term is given in a separate file whose name has a.
For a production refinement nuh, it is common to compute or more structures. Instantiating the dihedral portion of the default force field using TorsionDBPot and Terminal14Pot for dihedral angles which contain one or more protons see text. Yip P, Case DA A new method for refinement of macromolecular structures based on nuclear overhauser effect spectra.
A facility to fit an ensemble of structures to data was introduced 73 and expanded significantly since the publication of Ref.
The following input formats are currently supported: Normally, the center of mass velocities are zeroed at each time step for trajectory stability, but in strict symmetry calculations, one should allow some of this motion through a call to the setResetCMInterval method of IVM objects after a call to protocol. Cornilescu G, Bax A Measurement of proton, nitrogen, and carbonyl chemical shielding anisotropies in a protein dissolved in a dilute liquid crystalline phase.
You can help Wikipedia by expanding it. The next Section details commonly used force fields.
We use this word here for convenience. Those terms which enforce covalent geometry and noh bad atom—atom contacts. This term includes van der Waals, electrostatic and solvent contributions. The authors thank the many NMR groups who have given useful feedback over the years. Examples of reading and writing NEF formatted files.
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