Article

Automatic mutual information noise omission (AMINO): generating order parameters for molecular systems

2019-08-24

Abstract excerpt

Molecular dynamics (MD) simulations generate valuable all-atom resolution trajectories of complex systems, but analyzing this high-dimensional data as well as reaching practical timescales even with powerful super-computers remain open problems. As such, many specialized sampling and reaction coordinate construction methods exist that alleviate these problems. However, these methods typically don’t work directly o...

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Literature Corpus work: b8822d00-d4bb-57d2-8827-dd7dedc8c91f
DOI: 10.1101/745968

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