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Combining computational and experimental studies for a better understanding of cellulose and its analogs


Y. Nishiyama


Advances in Carbohydrate Chemistry and Biochemistry, Volume 80 Copyright # 2021 Elsevier Inc.

A must-read review article, where the author draws his perspective of how computational efforts should be combined with well-designed experiments to be directly compared with molecular modeling.

  • Introduction
  • From primitive models to atomistic details
  • Toward experimental structures with higher precision
  • The limit of experimental determination
  • Limitation in resolution
  • Inherent structural disorder and dynamics
  • Modeling crystals and prediction of experimental response
  • Force-field modeling and first-principles calculations
  • Simulation of wave scattering
  • Molecular vibration
  • Nuclear magnetic resonance
  • Elastic tensors
  • Understanding the underlying interactions and thermodynamics
  • Conclusions

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