Generalized shape-independent approach to studying molecular hetero-assembly in solution using NMR diffusometry

We provide here the first ever report of an approach designed to solve the problem of determining the quantitative parameterization of indefinite molecular hetero-assembly in solution based on NMR diffusometry data (i.e. the SHIM-model giving as an output the equilibrium complexation constants and translational diffusion coefficient of hetero-complexes). The approach is unrestricted, is not limited to simple dimerization and is independent of any a priori assumptions regarding molecular aggregate shape. It is recommended to use the SHIM-model in cases when the shape of complexes being formed in solution is unknown, or if the aggregates' shape depends on the number of molecules in it. The results further expand and generalize the application of NMR diffusometry towards quantitative investigation of highly dispersed self- and hetero-assembling molecular systems in solution.