Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings.

@article{Carrillo2012FastAM,
  title={Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings.},
  author={Oliver Carrillo and Charles A. Laughton and Modesto Orozco},
  journal={Journal of chemical theory and computation},
  year={2012},
  volume={8 3},
  pages={792-9}
}
We present a new method for fast molecular dynamics simulations in cases where the new trajectories can be considered a perturbation or a combination of previously stored ones. The method is designed for the postgenomic scenario, where databases such as MoDEL will store curated equilibrium trajectories of all biomolecules (proteins, nucleic acids, etc.) of human interest. We demonstrate that the approach outlined here can, with accuracy and great computational efficiency, reproduce and extend… CONTINUE READING