Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F

@inproceedings{Oliveira2014MolecularDA,
  title={Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F},
  author={Osmair Vital de Oliveira},
  booktitle={Enzyme research},
  year={2014}
}
Molecular dynamics (MD) and metadynamics techniques were used to study the cellulase Cel48F-sugar. Cellulase is enzyme that breaks cellulose fibers into small sugar units and is potentially useful in second generation alcohol production. In MD simulations, the overall structure of equilibrated Cel48F did not significantly change along the trajectory, retaining root mean square deviation below 0.15 nm. A set of 15 residues interacting with the sugar chains via hydrogen bonding throughout the… CONTINUE READING

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