• Corpus ID: 248562689

Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems

  title={Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems},
  author={Christopher Kolloff and Simon Olsson},
Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major metastable states of molecular systems. Typically, we aim to determine the relative stabilities of these states and how rapidly they interchange. This information allows mechanistic descriptions of molecular mechanisms, enables a quantitative comparison with… 

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