Blind Analysis of Molecular Dynamics

We describe a nonparametric approach for accurate determination of the slowest relaxation eigenvectors of molecular dynamics. The approach is blind as it uses no system specific information. In particular, it does not require a functional form with many parameters to closely approximate eigenvectors, e.g., linear combinations of molecular descriptors or a deep neural network, and thus no extensive expertise with the system. We suggest a rigorous and sensitive validation/optimality criterion for an eigenvector. The criterion uses only eigenvector time series and can be used to validate eigenvectors computed by other approaches. The power of the approach is illustrated on long atomistic protein folding trajectories. The determined eigenvectors pass the validation test at a time scale of 0.2 ns, much shorter than alternative approaches.

Automated summary

The nonparametric approach accurately determines the slowest relaxation eigenvectors in molecular dynamics without requiring system-specific information or complex functional forms. It uses a simple yet effective validation criterion based on eigenvector time series to assess the results obtained by other methods.