Conformational Entropy as Collective Variable for Proteins.

@article{Palazzesi2017ConformationalEA,
  title={Conformational Entropy as Collective Variable for Proteins.},
  author={Ferruccio Palazzesi and Omar Valsson and Michele Parrinello},
  journal={The journal of physical chemistry letters},
  year={2017},
  volume={8 19},
  pages={
          4752-4756
        }
}
  • Ferruccio Palazzesi, Omar Valsson, Michele Parrinello
  • Published 2017
  • Chemistry, Physics, Biology, Medicine
  • The journal of physical chemistry letters
  • Many enhanced sampling methods rely on the identification of appropriate collective variables. For proteins, even small ones, finding appropriate descriptors has proven challenging. Here we suggest that the NMR S2 order parameter can be used to this effect. We trace the validity of this statement to the suggested relation between S2 and conformational entropy. Using the S2 order parameter and a surrogate for the protein enthalpy in conjunction with metadynamics or variationally enhanced… CONTINUE READING

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