Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamics.

  title={Dynamical aspects of TEM-1 beta-lactamase probed by molecular dynamics.},
  author={Danilo Roccatano and Gianluca Sbardella and Massimiliano Aschi and Gianfranco Amicosante and Cecilia Bossa and Alfredo di Nola and Fernando Mazza},
  journal={Journal of computer-aided molecular design},
  volume={19 5},
The dynamical aspects of the fully hydrated TEM-1 beta-lactamase have been determined by a 5 ns Molecular Dynamics simulation. Starting from the crystallographic coordinates, the protein shows a relaxation in water with an overall root mean square deviation from the crystal structure increasing up to 0.17 nm, within the first nanosecond. Then a plateau is reached and the molecule fluctuates around an equilibrium conformation. The results obtained in the first nanosecond are in agreement with… CONTINUE READING
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