English

Blind analysis of molecular dynamics

Chemical Physics 2021-03-04 v2 Statistical Mechanics Computational Physics

Abstract

We describe a non-parametric 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., a neural network, and thus no extensive expertise with the system. The power of the approach is illustrated on long atomistic protein folding trajectories. The determined eigenvectors pass a stringent validation test at timescale of 0.2 ns, much shorter than alternative approaches.

Keywords

Cite

@article{arxiv.2005.02782,
  title  = {Blind analysis of molecular dynamics},
  author = {Sergei Krivov},
  journal= {arXiv preprint arXiv:2005.02782},
  year   = {2021}
}

Comments

37 pages 7 figures

R2 v1 2026-06-23T15:21:01.983Z