There is neither vaccine nor cure for the Ebola virus, which causes fatal haemorrhagic fever in humans. However, a new NMR spectroscopic study by US researchers scientists has led to the discovery of a family of small molecules that apparently bind to the outer protein coat of the virus and halt its entry into human cells, so offering the possibility of an antiviral medication against the disease.
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...
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02-11-2012 10:31 AM
Researchers Look at Averting Drug Resistance - Drug Discovery & Development
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Researchers Look at Averting Drug Resistance
Drug Discovery & Development
Kern and her team studied the protein using nuclear magnetic resonance spectroscopy, adding a drug mimetic in order to learn how the structure EmrE was designed and how it functioned as it was transportingâ??moving the drug from the inside of the cell ...
Researchers Look at Averting Drug Resistance - Drug Discovery & Development
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02-02-2012 09:43 PM
[Question from NMRWiki Q&A forum] software for 1D-2D spectra assignment for small molecules
software for 1D-2D spectra assignment for small molecules
Please advice good software for 1D and 2D spectra assignment and structure elucidation,for small organic molecules.I'm really tired of doing these assignments on printed-out spectra with color pencils.
Check if somebody has answered this question on NMRWiki QA forum
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05-23-2011 09:56 PM
Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily
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Scientists uncover small molecules that may prevent ebola infection : Study
Medical Daily
Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ...
Scientists uncover small molecules that may prevent ebola infection : Study - Medical Daily
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nmrlearner
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01-26-2011 04:27 PM
Small molecules may prevent ebola infection - PhysOrg.com
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Small molecules may prevent ebola infection
PhysOrg.com
Exactly how and where these small molecules bind to the virus's protein coat is now being determined through nuclear magnetic resonance spectroscopy, ...
and more »
Small molecules may prevent ebola infection - PhysOrg.com
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nmrlearner
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01-20-2011 03:28 AM
Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping.
Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping.
Fragment-based discovery of novel thymidylate synthase leads by NMR screening and group epitope mapping.
Chem Biol Drug Des. 2010 Sep 1;76(3):218-33
Authors: Begley DW, Zheng S, Varani G
Solution-state nuclear magnetic resonance (NMR) is a versatile tool for the study of binding interactions between small molecules and macromolecular targets. We applied ligand-based NMR techniques to the study of human thymidylate synthase (hTS) using known...
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01-05-2011 09:51 PM
[NMR paper] Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered
Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered inner-leaflet properties: 31P- and 1H-NMR studies.
Related Articles Annexin V binding to the outer leaflet of small unilamellar vesicles leads to altered inner-leaflet properties: 31P- and 1H-NMR studies.
Biochemistry. 1994 Sep 13;33(36):10944-50
Authors: Swairjo MA, Roberts MF, Campos MB, Dedman JR, Seaton BA
Calcium-dependent binding to phospholipid membranes is closely associated with annexin functional properties. In these studies, 31P- and 1H-nuclear...