General library-based Monte Carlo technique enables equilibrium sampling of semi-atomistic protein models.

@article{Mamonov2009GeneralLM,
  title={General library-based Monte Carlo technique enables equilibrium sampling of semi-atomistic protein models.},
  author={Artem B. Mamonov and Divesh Bhatt and Derek J. Cashman and Ying Ding and Daniel M. Zuckerman},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 31},
  pages={10891-904}
}
We introduce "library-based Monte Carlo" (LBMC) simulation, which performs Boltzmann sampling of molecular systems based on precalculated statistical libraries of molecular-fragment configurations, energies, and interactions. The library for each fragment can be Boltzmann distributed and thus account for all correlations internal to the fragment. LBMC can be applied to both atomistic and coarse-grained models, as we demonstrate in this "proof-of-principle" report. We first verify the approach… CONTINUE READING