NMR paper Theoretical tools for the design of NMR relaxation dispersion pulse sequences.

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[NMR paper] Theoretical tools for the design of NMR relaxation dispersion pulse sequences.

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

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NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

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V-NMR

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Methyl S2

B-factor

Molecular dynamics:

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Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

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Protein disorder:

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Protein solubility:

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08-19-2015, 03:24 PM

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Theoretical tools for the design of NMR relaxation dispersion pulse sequences.

Theoretical tools for the design of NMR relaxation dispersion pulse sequences.

Related Articles Theoretical tools for the design of NMR relaxation dispersion pulse sequences.

Prog Nucl Magn Reson Spectrosc. 2015 Aug;88-89:105-15

Authors: Salvi N

Abstract
Recent decades have witnessed tremendous progress in the development of new experimental methods for studying biomolecules, particularly in the field of NMR relaxation dispersion. Here we review the theoretical frameworks that provided the insights necessary for such progress. The effect of radio-frequency manipulations on spin systems is discussed using Average Hamiltonian Theory (AHT), Average Liouvillian Theory (ALT), and Bloch-Wangsness-Redfield (BWR) relaxation theory. We illustrate these concepts using the case of Heteronuclear Double Resonance (HDR) methods.

PMID: 26282198 [PubMed - in process]

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