Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide.

@article{Kidera1995EnhancedCS,
  title={Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide.},
  author={Akinori Kidera},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={1995},
  volume={92 21},
  pages={9886-9}
}
  • Akinori Kidera
  • Published 1995 in
    Proceedings of the National Academy of Sciences…
A Monte Carlo simulation method for globular proteins, called extended-scaled-collective-variable (ESCV) Monte Carlo, is proposed. This method combines two Monte Carlo algorithms known as entropy-sampling and scaled-collective-variable algorithms. Entropy-sampling Monte Carlo is able to sample a large configurational space even in a disordered system that has a large number of potential barriers. In contrast, scaled-collective-variable Monte Carlo provides an efficient sampling for a system… CONTINUE READING