Prediction and analysis of NMR properties from 3D molecular structure
Mspin capabilities include full relaxation matrix of NOESY/ROESY cross peaks intensities, scalar couplings (Karplus and Altona equations), analysis of ab initio computations, and analysis of NMR properties in aligned media and paramagnetic systems such as RDCS, RCSAs, pseudocontact shifts, and residual quadrupolar couplings.
An integrated platform for the prediction and analysis of several NMR properties.
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Last published version: 13 Sep 2018
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Predict NMR properties that are essential in the stereochemical analysis of small molecules.
NMR in aligned media
Configurational and conformational analysis through the use of anisotropic NMR observables such as RDCs, RCSAs, or even quadrupolar splittings and pseudocontact shifts
NOE intensities from internuclear distances
A module for the prediction of NOE/ROE intensities from single structures or conformational ensembles using the full relaxation matrix method.
Prediction of vicinal coupling constants
A chemically intelligent module for the prediction of scalar couplings from 3D structures with the possibility of deployment of new parameters sets and even full equations through a rich chemical information API.
- Determination of relative configuration in small molecules
- NMR in anisotropic media
- Conformational analysis
- Development of new scalar couplings empirical equations