NMR paper Combined Use of MALDI-TOF Mass Spectrometry and (31)P NMR Spectroscopy for Analysis of Phospholipids.

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[NMR paper] Combined Use of MALDI-TOF Mass Spectrometry and (31)P NMR Spectroscopy for Analysis of Phospholipids.

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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:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

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

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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07-01-2017, 11:41 AM

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Combined Use of MALDI-TOF Mass Spectrometry and (31)P NMR Spectroscopy for Analysis of Phospholipids.

Combined Use of MALDI-TOF Mass Spectrometry and (31)P NMR Spectroscopy for Analysis of Phospholipids.

Related Articles Combined Use of MALDI-TOF Mass Spectrometry and (31)P NMR Spectroscopy for Analysis of Phospholipids.

Methods Mol Biol. 2017;1609:107-122

Authors: Schröter J, Popkova Y, Süß R, Schiller J

Abstract
Lipids are important and abundant constituents of all biological tissues and body fluids. In particular, phospholipids (PL) constitute a major part of the cellular membrane, play a role in signal transduction, and some selected PL are increasingly considered as potential disease markers. However, methods of lipid analysis are less established in comparison to techniques of protein analysis. Mass spectrometry (MS) is an increasingly used technique to analyze lipids, especially in combination with electrospray ionization (ESI) MS which is the so far best established ionization method. Matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) MS has itself proven to be also useful in the field of lipid analysis. (31)P nuclear magnetic resonance (NMR) spectroscopy is another powerful method of PL analysis, represents a direct quantitative method, and does not suffer from suppression effects.This chapter gives an overview of methodological aspects of MALDI-TOF MS and (31)P NMR in lipid research and summarizes the specific advantages and drawbacks of both methods. In particular, suppression effects in MS will be highlighted and possible ways to overcome this problem (use of different matrices, separation of the relevant lipid mixture prior to analysis) will be discussed.

PMID: 28660578 [PubMed - in process]

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