Amino acids and proteins at ZnO-water interfaces in molecular dynamics simulations.

  title={Amino acids and proteins at ZnO-water interfaces in molecular dynamics simulations.},
  author={Grzegorz Nawrocki and Marek Cieplak},
  journal={Physical chemistry chemical physics : PCCP},
  volume={15 32},
We determine potentials of the mean force for interactions of amino acids with four common surfaces of ZnO in aqueous solutions. The method involves all-atom molecular dynamics simulations combined with the umbrella sampling technique. The profiled nature of the density of water with the strongly adsorbed first layer affects the approach of amino acids to the surface and generates either repulsion or weak binding. The largest binding energy is found for tyrosine interacting with the surface in… CONTINUE READING
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