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Ravera, E., G. Parigi, and C. Luchinat, Perspectives on paramagnetic NMR from a life sciences infrastructure. J Magn Reson, 2017. 282(Supplement C): p. 154-169.
The effects arising in NMR spectroscopy because of the presence of unpaired electrons, collectively referred to as "paramagnetic NMR" have attracted increasing attention over the last decades. From the standpoint of the structural and mechanistic biology, paramagnetic NMR provides long range restraints that can be used to assess the accuracy of crystal structures in solution and to improve them by simultaneous refinements through NMR and X-ray data. These restraints also provide information on structure rearrangements and conformational variability in biomolecular systems. Theoretical improvements in quantum chemistry calculations can nowadays allow for accurate calculations of the paramagnetic data from a molecular structural model, thus providing a tool to refine the metal coordination environment by matching the paramagnetic effects observed far away from the metal. Furthermore, the availability of an improved technology (higher fields and faster magic angle spinning) has promoted paramagnetic NMR applications in the fast-growing area of biomolecular solid-state NMR. Major improvements in dynamic nuclear polarization have been recently achieved, especially through the exploitation of the Overhauser effect occurring through the contact-driven relaxation mechanism: the very large enhancement of the (13)C signal observed in a variety of liquid organic compounds at high fields is expected to open up new perspectives for applications of solution NMR.
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e-NMR: Computational NMR Infrastructure in biomolecular life sciences and system biol
e-NMR: Computational NMR Infrastructure in biomolecular life sciences and system biology
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e-NMR: Computational NMR Infrastructure in biomolecular life sciences and system biology
In order to enable the life science community to make full use of the EGEE computing resources we have developed e-infrastructure named eNMR (EU 7th FP). It deploys and integrates biomolecular NMR applications into a platform, so that EU scientists could easily access it via a standard browser interface and to use it on every step of their research process. The...
nmrlearner
NMR educational videos
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09-02-2010 03:58 PM
[BMNRC community] e-NMR NMR computational infrastructure
e-NMR NMR computational infrastructure
http://www.enmr.eu/
Manuals for the e-NMR software and web-portals
Go to BMNRC community to find more info about this topic.
nmrlearner
News from other NMR forums
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09-02-2010 04:59 AM
CASD-NMR | Deploying and unifying the NMR e-Infrastructure in System Biology
CASD-NMR | Deploying and unifying the NMR e-Infrastructure in System Biology
Critical Assessment of Automated Structure Determination of Proteins from NMR data - "CASD-NMR is a rolling community-wide experiment involving developers of software tools / protocols for the automated calculation of protein structures from NMR data. The goal of CASD-NMR is to help advance the relevant methodology in order to reach the level of quality and reliability required for direct structure deposition in the PDB. CASD-NMR will also produce extensive data sets that will be useful to develop better methods...
Perspectives on paramagnetic NMR from a life sciences infrastructure
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