scholarly journals Pseudocontact shifts and paramagnetic susceptibility in semiempirical and quantum chemistry theories

2019 ◽  
Vol 150 (14) ◽  
pp. 144101 ◽  
Author(s):  
Giacomo Parigi ◽  
Ladislav Benda ◽  
Enrico Ravera ◽  
Maurizio Romanelli ◽  
Claudio Luchinat
Keyword(s):  
Quantum Chemistry ◽  
Paramagnetic Susceptibility ◽  
Pseudocontact Shifts

Paramagpy: Software for Fitting Magnetic Susceptibility Tensors Using Paramagnetic Effects Measured in NMR Spectra

2019 ◽  
Author(s):  
Henry Orton ◽  
Thomas Huber ◽  
Gottfried Otting
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Nmr Spectra ◽  
Residual Dipolar Couplings ◽  
Paramagnetic Relaxation ◽  
Dipolar Couplings ◽  
Paramagnetic Susceptibility ◽  
Pseudocontact Shifts ◽  
Seamless Transition ◽  
Paramagnetic Relaxation Enhancements

Paramagpy is a python module for calculating paramagnetic effects in NMR spectra of proteins. This currently includes fitting of paramagnetic susceptibility tensors to experimental data associated with pseudocontact shifts (PCS) residual dipolar couplings (RDC), paramagnetic relaxation enhancements (PRE) and cross-correlated relaxation (CCR). A GUI allows easy viewing of data and seamless transition between PCS/RDC/PRE/CCR calculations.<br><br>

Paramagpy: Software for Fitting Magnetic Susceptibility Tensors Using Paramagnetic Effects Measured in NMR Spectra

2019 ◽  
Author(s):  
Henry Orton ◽  
Thomas Huber ◽  
Gottfried Otting
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Nmr Spectra ◽  
Residual Dipolar Couplings ◽  
Paramagnetic Relaxation ◽  
Dipolar Couplings ◽  
Paramagnetic Susceptibility ◽  
Pseudocontact Shifts ◽  
Seamless Transition ◽  
Paramagnetic Relaxation Enhancements

Paramagpy is a python module for calculating paramagnetic effects in NMR spectra of proteins. This currently includes fitting of paramagnetic susceptibility tensors to experimental data associated with pseudocontact shifts (PCS) residual dipolar couplings (RDC), paramagnetic relaxation enhancements (PRE) and cross-correlated relaxation (CCR). A GUI allows easy viewing of data and seamless transition between PCS/RDC/PRE/CCR calculations.<br><br>

PARAMAGNETIC SUSCEPTIBILITY OF UPt AND CePt

1978 ◽  
Vol 39 (C6) ◽  
pp. C6-781-C6-782 ◽  
Author(s):  
John G. Huber
Keyword(s):  
Paramagnetic Susceptibility

Quantum Chemistry.

1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  
Quantum Chemistry

Propagators in Quantum Chemistry

1975 ◽  
Vol 95 (4-6) ◽  
pp. 318-319
Author(s):  
W. A. Bingel
Keyword(s):  
Quantum Chemistry

A diatribe in quantum chemistry

2000 ◽  
Author(s):  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Quantum Chemistry
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