Inadequacies of the Point-Dipole Approximation for Describing Electron−Nuclear Interactions in Paramagnetic Proteins: Hybrid Density Functional Calculations and the Analysis of NMR Relaxation of High-Spin Iron(III) Rubredoxin
John Markley
The Journal of Physical Chemistry B, 1998
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NMR of Paramagnetic Proteins: 13C Derived Paramagnetic Relaxation Enhancements Are an Additional Source of Structural Information in Solution
Leonardo Querci
Magnetochemistry
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Evaluation of the influence of intermolecular electron-nucleus couplings and intrinsic metal binding sites on the measurement of 15 N longitudinal paramagnetic …
Ishita Sengupta
Journal of Biomolecular …, 2007
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PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics
Giovanni Gori Savellini
Journal of biomolecular NMR, 1998
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Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles
Giacomo Parigi
Angewandte Chemie International Edition, 2016
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Paramagnetically induced nuclear magnetic resonance relaxation in solutions containing S⩾1 ions: A molecular-frame theoretical and physical model
Lawrence Lohr
The Journal of Chemical Physics, 1997
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Conformational freedom of metalloproteins revealed by paramagnetism-assisted NMR
Giacomo Parigi
Coordination Chemistry Reviews, 2013
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Ab Initio Prediction of NMR Spin Relaxation Parameters from Molecular Dynamics Simulations
Olivier WALKER
Journal of Chemical Theory and Computation, 2018
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A Caged Lanthanide Complex as a Paramagnetic Shift Agent for Protein NMR
Walter Kosters
Chemistry - A European Journal, 2004
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Perspectives in paramagnetic NMR of metalloproteins
Roberta Pierattelli
Dalton Trans., 2008
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Paramagnetic shifts in solid-state NMR of proteins to elicit structural information
Anusarka Bhaumik, Moreno Lelli
Proceedings of the National Academy of Sciences, 2008
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Small-Molecule Binding Sites on Proteins Established by Paramagnetic NMR Spectroscopy
Simon Skinner
Journal of the American Chemical Society, 2013
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Advances in the NMR investigation of paramagnetic molecules in solution
Andrea Scozzafava
Coordination Chemistry Reviews, 1992
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Inter- and Intramolecular Spin Transfer in Molecular Magnetic Materials. Solid-State NMR Spectroscopy of Paramagnetic Metallocenium Ions
Henrike Heise
Journal of the American Chemical Society, 2002
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Classical and paramagnetic NMR spectroscopy techniques applied to different protein systems
Simon Skinner
2013
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Paramagnetic NMR Spectroscopy and Density Functional Calculations in the Analysis of the Geometric and Electronic Structures of Iron−Sulfur Proteins
John Markley
Inorganic Chemistry, 2005
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Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations
Radek Marek, Stanislav Komorovsky
Journal of the American Chemical Society, 2016
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Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR
Andrew Pell
Proceedings of the …, 2012
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Comparison of different methods for calculating the paramagnetic relaxation enhancement of nuclear spins as a function of the magnetic field
Lothar Helm
The Journal of chemical …, 2008
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An NMR structural study of nickel-substituted rubredoxin
Anjos L Macedo
JBIC Journal of Biological Inorganic Chemistry, 2010
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Perspectives on paramagnetic NMR from a life sciences infrastructure
Giacomo Parigi
Journal of Magnetic Resonance, 2017
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Crystal-Structure Determination of Powdered Paramagnetic Lanthanide Complexes by Proton NMR Spectroscopy
Olivier Maury
Angewandte Chemie International Edition, 2009
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31 P NMR Probes of Chemical Dynamics: Paramagnetic Relaxation Enhancement of the 1 H and 31 P NMR Resonances of Methyl Phosphite and Methylethyl Phosphate Anions by Selected Metal Complexes
Karel Base
Inorganic Chemistry, 2001
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Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation
Shehryar Khan
2018
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Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Thomas Theis
arXiv: Computational Physics, 2018
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Distance Estimates from Paramagnetic Enhancements of Nuclear Relaxation in Linear and Flexible Model Peptides
Jaison Jacob
Biophysical Journal, 1999
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Backbone-Only Protein Solution Structures with a Combination of Classical and Paramagnetism-Based Constraints: A Method that Can Be Scaled to Large Molecules
Giacomo Parigi
ChemPhysChem, 2004
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