Pseudocontact shifts from mobile spin labels

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

(2015) Kamal Sharkas et al.   Journal of Chemical Theory and Computation

Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

(2015) Frédéric Gendron et al.   Journal of Physical Chemistry Letters

A partial differential equation for pseudocontact shift

(2014) G. T. P. Charnock et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure determination of protein–protein complexes with long-range anisotropic paramagnetic NMR restraints

(2013) Mathias AS Hass et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

How reliable are pseudocontact shifts induced in proteins and ligands by mobile paramagnetic metal tags? A modelling study

(2013) Dmitry Shishmarev et al.   JOURNAL OF BIOMOLECULAR NMR

NMR chemical shift as analytical derivative of the Helmholtz free energy

(2013) Willem Van den Heuvel et al.   JOURNAL OF CHEMICAL PHYSICS

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

(2013) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

Paramagnetic 19F Chemical Shift Probes that Respond Selectively to Calcium or Citrate Levels and Signal Ester Hydrolysis

(2012) Peter Harvey et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation

(2012) L. F. Chibotaru et al.   JOURNAL OF CHEMICAL PHYSICS

Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

(2012) Christophe Schmitz et al.   JOURNAL OF MOLECULAR BIOLOGY

Protein NMR Using Paramagnetic Ions

(2010) Gottfried Otting   Annual Review of Biophysics

Spinach – A software library for simulation of spin dynamics in large spin systems

(2010) H.J. Hogben et al.   JOURNAL OF MAGNETIC RESONANCE

19F NMR based pH probes: lanthanide(iii) complexes with pH-sensitive chemical shifts

(2008) Alan M. Kenwright et al.   CHEMICAL COMMUNICATIONS