2 papers
cs.AI2025
Root Cause Analysis of Hydrogen Bond Separation in Spatio-Temporal Molecular Dynamics using Causal Models
Rahmat K. Adesunkanmi, Ashfaq Khokhar, Goce Trajcevski +1
Molecular dynamics simulations (MDS) face challenges, including resource-heavy computations and the need to manually scan outputs to detect "interesting events," such as the format…
q-bio.BM2025
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan à qvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…