Uncertainty quantification in classical molecular dynamics

@article{Wan2021UncertaintyQI,
  title={Uncertainty quantification in classical molecular dynamics},
  author={Shunzhou Wan and Robert C. Sinclair and Peter V. Coveney},
  journal={Philosophical transactions. Series A, Mathematical, physical, and engineering sciences},
  year={2021},
  volume={379}
}
  • S. WanR. SinclairP. Coveney
  • Published 12 June 2020
  • Computer Science
  • Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach has begun to advance from being a computer-based means of rationalizing experimental observations to producing apparently credible predictions for a number of real-world applications within industrial sectors such as advanced materials and drug discovery… 

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