Machine learning implicit solvation for molecular dynamics.

  title={Machine learning implicit solvation for molecular dynamics.},
  author={Yaoyi Chen and Andreas Kr{\"a}mer and Nicholas E Charron and Brooke E. Husic and Cecilia Clementi and Frank No'e},
  journal={The Journal of chemical physics},
  volume={155 8},
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the solvent in a mean-field fashion with implicit solvent models. However, a challenge with existing implicit solvent models is that they often lack accuracy or certain physical properties compared to explicit solvent models as the many-body effects of the… 

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