Reliability and reproducibility checklist for molecular dynamics simulations

2023/03/14 · 1 voice · 19 citations
Chemistry · Engineering · Materials Science · Psychology · #Checklist #Chemistry #Chromatography #Cognitive psychology #Computational chemistry #Computer science #Dynamics (music) #Engineering #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Molecular dynamics #Physics #Psychology #Reliability (semiconductor) #Reliability engineering #Reproducibility #Thermodynamics

paper · pdf · doi:10.1038/s42003-023-04653-0

published in Communications Biology 6(1), 268 (Nature Portfolio)

openalex publication_date 2023/03/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

We present a checklist to improve the reliability and reproducibility of molecular dynamics simulations and related methods.

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Discussions

• "Are there at least 3 simulations per simulation condition with statistical analysis?" From @commsbio.bsky.social's "Reliability and reproducibility checklist for molecular dynamics simulations" (doi [bsky, 19 points, 2 comments]

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