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[NMR paper] Robust automated backbone triple resonance NMR assignments of proteins using Bayesian-based simulated annealing
Mar 22, 2023 - 3:10 PM - by nmrlearner
nmrlearner's Avatar Robust automated backbone triple resonance NMR assignments of proteins using Bayesian-based simulated annealing

Assignment of resonances of nuclear magnetic resonance (NMR) spectra to specific atoms within a protein remains a labor-intensive and challenging task. Automation of the assignment process often remains a bottleneck in the exploitation of solution NMR spectroscopy for the study of protein structure-dynamics-function relationships. We present an approach to the assignment of backbone triple resonance spectra of proteins. A Bayesian statistical analysis of predicted and observed chemical shifts is...

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Revisiting Structure- function relationships of protein on the Birth ... - Odisha Diary
Mar 21, 2023 - 11:57 AM - by nmrlearner
nmrlearner's Avatar Revisiting Structure- function relationships of protein on the Birth ... - Odisha Diary

Revisiting Structure- function relationships of protein on the Birth ... Odisha Diary Read here
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[NMR paper] The COVID19-NMR Consortium: A Public Report on the Impact of this New Global Collaboration
Mar 21, 2023 - 11:57 AM - by nmrlearner
nmrlearner's Avatar The COVID19-NMR Consortium: A Public Report on the Impact of this New Global Collaboration


Angewandte Chemie International Edition, Volume 62, Issue 14, March 27, 2023.

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1H Nuclear Magnetic Resonance Spectroscopy-Based Methods for the Quantification of Proteins in Urine - American Chemical Society
Mar 20, 2023 - 3:27 AM - by nmrlearner
nmrlearner's Avatar 1H Nuclear Magnetic Resonance Spectroscopy-Based Methods for the Quantification of Proteins in Urine American Chemical Society
1H Nuclear Magnetic Resonance Spectroscopy-Based Methods for the Quantification of Proteins in Urine - American Chemical Society
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0 Replies | 30 Views
Probing Ligand Binding Sites on Large Proteins by Nuclear Magnetic Resonance Spectroscopy of Genetically ... - American Chemical Society
Mar 18, 2023 - 11:29 AM - by nmrlearner
nmrlearner's Avatar Probing Ligand Binding Sites on Large Proteins by Nuclear Magnetic Resonance Spectroscopy of Genetically ... American Chemical Society
Probing Ligand Binding Sites on Large Proteins by Nuclear Magnetic Resonance Spectroscopy of Genetically ... - American Chemical Society
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0 Replies | 38 Views
Conformational ensembles explain NMR spectra of frozen intrinsically disordered proteins
Mar 18, 2023 - 11:29 AM - by nmrlearner
nmrlearner's Avatar Conformational ensembles explain NMR spectra of frozen intrinsically disordered proteins

Abstract

Protein regions, which are intrinsically disordered, exist as an ensemble of rapidly interconverting structures. Cooling proteins to cryogenic temperatures for DNP MAS NMR studies suspends most of the motions, resulting in peaks that are broad but not featureless. To demonstrate that detailed conformational restraints can be retrieved from the peak shapes of frozen proteins alone, we developed and used a simulation framework to assign peak features to conformers in the ensemble. We validated our simulations by comparing them to spectra of ?-synuclein acquired under different experimental conditions. Our assignments of peaks to discrete dihedral angle populations suggest that structural constraints are attainable under cryogenic conditions. The ability to infer ensemble populations from peak shapes has important implications for DNP MAS NMR studies of proteins with regions of disorder in living cells because chemical shifts are the most accessible measured parameter.



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0 Replies | 212 Views
[NMR paper] Conformational ensembles explain NMR spectra of frozen intrinsically disordered proteins
Mar 18, 2023 - 11:29 AM - by nmrlearner
nmrlearner's Avatar Conformational ensembles explain NMR spectra of frozen intrinsically disordered proteins

Protein regions, which are intrinsically disordered, exist as an ensemble of rapidly interconverting structures. Cooling proteins to cryogenic temperatures for DNP MAS NMR studies suspends most of the motions, resulting in peaks that are broad but not featureless. To demonstrate that detailed conformational restraints can be retrieved from the peak shapes of frozen proteins alone, we developed and used a simulation framework to assign peak features to conformers in the ensemble. We validated our...

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0 Replies | 46 Views
[NMR paper] In Silico Modelling and NMR Characterization of Some Steroids from Strychnos innocua (Delile) Root Bark as Potential Antifungal Agents
Mar 17, 2023 - 2:25 PM - by nmrlearner
nmrlearner's Avatar In Silico Modelling and NMR Characterization of Some Steroids from Strychnos innocua (Delile) Root Bark as Potential Antifungal Agents

The root bark of Strychnos innocua has long been employed by traditional healers to treat a variety of ill health conditions including fungal infections. The objective of this study was to isolate, characterized and evaluate the antifungal potential (insilico model) of steroids from root bark of S. innocua. Conventional method of column chromatography was carried out on the ethyl acetate root bark extract of S. innocua, leading to the isolation of two steroids. On the basis of 1D NMR, 2D NMR,...

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0 Replies | 103 Views
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