Concepts and Tools for NMR Restraint Analysis and Validation
نویسندگان
چکیده
The quality of NMR-derived biomolecular structure models can be assessed by validation on the level of structural characteristics as well as the NMR data used to derive the structure models. Here, an overview is given of the common methods to validate experimental NMR data. These methods provide measures of quality and goodness of fit of the structure to the data. A detailed discussion is given of newly developed methods to assess the information contained in experimental NMR restraints, which provide powerful tools for validation and error analysis in NMR structure determination. © 2004 Wiley Periodicals, Inc. Concepts Magn Reson Part A 22A: 90–105, 2004
منابع مشابه
NRG-CING: integrated validation reports of remediated experimental biomolecular NMR data and coordinates in wwPDB
For many macromolecular NMR ensembles from the Protein Data Bank (PDB) the experiment-based restraint lists are available, while other experimental data, mainly chemical shift values, are often available from the BioMagResBank. The accuracy and precision of the coordinates in these macromolecular NMR ensembles can be improved by recalculation using the available experimental data and present-da...
متن کاملLaplace Inversion of Low-Resolution NMR Relaxometry Data Using Sparse Representation Methods
Low-resolution nuclear magnetic resonance (LR-NMR) relaxometry is a powerful tool that can be harnessed for characterizing constituents in complex materials. Conversion of the relaxation signal into a continuous distribution of relaxation components is an ill-posed inverse Laplace transform problem. The most common numerical method implemented today for dealing with this kind of problem is base...
متن کاملInvestigation of Behavior of Forced Degradation of Lidocaine HCl by NMR Spectroscopy and GC-FID Methods: Validation of GC-FID Method for Determination of Related Substance in Pharmaceutical Formulations
The forced degradation study of lidocaine HCl was carried out according to the ICH guideline Q1A (R2). The degradation conditions were assessed to be hydrolysis, oxidation, photolysis and dry heat during 24 h, 48 h and 72 h and then the samples were investigated by GC-FID method and nuclear magnetic resonance (NMR) spectroscopy. According to these results, the degradation products were not o...
متن کاملInvestigation of Behavior of Forced Degradation of Lidocaine HCl by NMR Spectroscopy and GC-FID Methods: Validation of GC-FID Method for Determination of Related Substance in Pharmaceutical Formulations
The forced degradation study of lidocaine HCl was carried out according to the ICH guideline Q1A (R2). The degradation conditions were assessed to be hydrolysis, oxidation, photolysis and dry heat during 24 h, 48 h and 72 h and then the samples were investigated by GC-FID method and nuclear magnetic resonance (NMR) spectroscopy. According to these results, the degradation products were not o...
متن کاملThe Psychometric Properties of Persian Version of the Perceptions of Physical Restraint Use Questionnaire in the Elderly
Objectives: One of the fundamental responsibilities of nurses is to prevent patients from harming themselves and others in the care process, and many nurses use physical restraint to achieve this goal. Whereas the use of physical restraint in elderly patients is associated with physical-psychological complications and ethical issues; it is important to identifcation of nurses, perceptions about...
متن کامل