Mspin

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.

Mestrelab will no longer develop Mspin software.
Of course Mestrelab will continue supporting you if you have an existing Mspin license until full decomission of this product.
We strongly recommend you to try Mnova StereoFitter by clicking on the red button above which already contains most of Mspin features and more!
Contact us if you are interested in any particular 3D structural elucidation tool.

45-day Free trial

IMPORTANT! Mspin is not longer available for sale. Please try Mnova StereoFitter

Mestrelab will no longer develop Mspin software.

Of course Mestrelab will continue supporting you if you have an existing Mspin license until full decomission of this product.

We strongly recommend you to try Mnova StereoFitter by clicking on the red button above which already contains most of Mspin features and more!

Contact us if you are interested in any particular 3D structural elucidation tool.

Mspin

Benefits

MSpin-JCoupling: Prediction of scalar couplings via empirical equations. Includes more than twenty equations, including the well-known proton-proton Karplus or Altona equations, the proton-carbon Bifulco equation as well as many equations for peptide and protein systems.

MSpin-NOE: Prediction of NOE enhancements via full-relaxation matrix in different types of experiments such as NOESY, ROESY and some others.

MSpin-RDC: Analysis of NMR anisotropic properties such as residual dipolar couplings, residual chemical Shift anisotropies as well as residual quadrupolar splittings or pseudocontact shifts.

MSpin-CST: Analysis of ab initio (DFT, MP2,…) computations from packages such as Gaussian09, Orca, or NwChem. Chemical Shifts and scalar couplings can be easily filtered by type and visualized.

Mspin

Features

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.