Solid state NMR is widely used to study the orientation and other structural features of proteins and peptides in lipid bilayers. Using data obtained by PISEMA (Polarization Inversion Spin Exchange at Magic Angle) experiments, periodic spectral patterns arise from well-aligned ?-helical molecules. Significant problems in the interpretation of PISEMA spectra may arise for systems that do not form perfectly defined secondary structures, like ?-helices, or the signal pattern is disturbed by...
[NMR paper] Structure Determination of Challenging Protein-Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations
Structure Determination of Challenging Protein-Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations
Intrinsically disordered regions of proteins often mediate important protein-protein interactions. However, the folding-upon-binding nature of many polypeptide-protein interactions limits the ability of modeling tools to predict the three-dimensional structures of such complexes. To address this problem, we have taken a tandem approach combining NMR chemical shift data and molecular simulations to determine the structures of peptide-protein complexes. Here,...
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[NMR paper] Structural model of the human BTG2-PABPC1 complex by combining mutagenesis, NMR chemical shift perturbation data and molecular docking
Structural model of the human BTG2-PABPC1 complex by combining mutagenesis, NMR chemical shift perturbation data and molecular docking
Degradation of cytoplasmic mRNA in eukaryotes involves the shortening and removal of the mRNA poly(A) tail by poly(A)-selective ribonuclease (deadenylase) enzymes. In human cells, BTG2 can stimulate deadenylation of poly(A) bound by cytoplasmic poly(A)-binding protein PABPC1. This involves the concurrent binding by BTG2 of PABPC1 and the Caf1/CNOT7 nuclease subunit of the Ccr4-Not deadenylase complex. To understand in molecular detail how PABPC1 and BTG2...
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06-01-2022 11:03 AM
Atomic structures of excited state Aâ??T Hoogsteen base pairs in duplex DNA by combining NMR relaxation dispersion, mutagenesis, and chemical shift calculations
Atomic structures of excited state Aâ??T Hoogsteen base pairs in duplex DNA by combining NMR relaxation dispersion, mutagenesis, and chemical shift calculations
Abstract
NMR relaxation dispersion studies indicate that in canonical duplex DNA, Watsonâ??Crick base pairs (bps) exist in dynamic equilibrium with short-lived low abundance excited state Hoogsteen bps. N1-methylated adenine (m1A) and guanine (m1G) are naturally occurring forms of damage that stabilize Hoogsteen bps in duplex DNA. NMR dynamic ensembles of DNA duplexes with m1Aâ??T Hoogsteen...
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04-19-2018 01:52 PM
[NMR paper] 77Se Chemical Shift Tensor of L-selenocystine: Experimental NMR Measurements and Quantum Chemical Investigations of Structural Effects.
77Se Chemical Shift Tensor of L-selenocystine: Experimental NMR Measurements and Quantum Chemical Investigations of Structural Effects.
Related Articles 77Se Chemical Shift Tensor of L-selenocystine: Experimental NMR Measurements and Quantum Chemical Investigations of Structural Effects.
J Phys Chem B. 2015 Feb 5;
Authors: Struppe JO, Zhang Y, Rozovsky S
Abstract
The genetically encoded amino acid selenocysteine and its dimeric form, selenocystine, are both utilized by nature. They are found in active sites of...
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Chemical shift tensor – The heart of NMR: Insights into biological aspects of proteins
Chemical shift tensor – The heart of NMR: Insights into biological aspects of proteins
Publication year: 2010
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volume 57, Issue 2</br>
Hazime Saitô, Isao Ando, Ayyalusamy Ramamoorthy</br>
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03-09-2012 09:16 AM
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
Determination of relative tensor orientations by ?-encoded chemical shift anisotropy/
Determination of relative tensor orientations by ?-encoded chemical shift anisotropy/heteronuclear dipolar coupling 3D NMR spectroscopy in biological solids.
Related Articles Determination of relative tensor orientations by ?-encoded chemical shift anisotropy/heteronuclear dipolar coupling 3D NMR spectroscopy in biological solids.
Phys Chem Chem Phys. 2010 Oct 8;
Authors: Hou G, Paramasivam S, Byeon IJ, Gronenborn AM, Polenova T
In this paper, we present 3D chemical shift anisotropy (CSA)/dipolar coupling correlation experiments, based on ?-encoded...
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Chemical Shift Tensor – the Heart of NMR : Insights into Biological Aspects of Protei
Chemical Shift Tensor – the Heart of NMR : Insights into Biological Aspects of Proteins
Publication year: 2010
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 7 May 2010</br>
Hazime, Saitô , Isao, Ando , Ayyalusamy, Ramamoorthy</br>
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Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations
Linear Mode
