Accurate simulation of protein dynamics in solution.

@article{Levitt1988AccurateSO,
  title={Accurate simulation of protein dynamics in solution.},
  author={M. Levitt and R. Sharon},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={1988},
  volume={85 20},
  pages={
          7557-61
        }
}
  • M. Levitt, R. Sharon
  • Published 1988
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences of the United States of America
  • Simulation of the molecular dynamics of a small protein, bovine pancreatic trypsin inhibitor, was found to be more realistic when water molecules were included than when in vacuo: the time-averaged structure was much more like that observed in high-resolution x-ray studies, the amplitudes of atomic vibration in solution were smaller, and fewer incorrect hydrogen bonds were formed. Our approach, which provides a sound basis for reliable simulation of diverse properties of biological… CONTINUE READING
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