Mspin is a new multiplatform software tool for the computation of NMR related molecular properties starting from 3D molecular structure. Mspin can compute Scalar Coupling Constants, NOE’s enhancements and Residual Dipolar Coupling Constants, incorporating several algorithms for each calculation. Scalar coupling constants, in particular vicinal (3J) couplings, are widely used in NMR for the determination of relative stereochemistry and preferred conformation of molecules.
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