Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field

@article{Hubin2015AccessingTF,
  title={Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field},
  author={Pierre O. Hubin and Denis Jacquemin and Laurence Leherte and Daniel P. Vercauteren},
  journal={Theoretical Chemistry Accounts},
  year={2015},
  volume={135},
  pages={1-10}
}
The free energy profile of a ring closure involving a carboxylate and an iminium functional group in a proline-derived compound is determined by applying the adaptive biasing force scheme along molecular dynamics simulations. As the reaction considered implies the formation of a covalent bond, the system is modeled with a reactive force field (FF), namely ReaxFF. The impact of the surrounding water molecules on the reaction mechanism is investigated in detail using three FF models for the water… CONTINUE READING
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