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Monte Carlo simulation on the solvent structure of biopolymers for the study of the effect of hydration on their energy band structure (1986)

Runsheng, Chen ; Otto, P. ; Ladik, J.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 5365-5369

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: The complete solvent structure of a polyalanine fragment in the β-pleated sheet conformation with a repeat unit of two alanine molecules has been determined. In this Monte Carlo simulation, 97 water molecules have been included, their interaction energies and the number of water molecules in the different regions of alanine have been calculated. A water cluster as hydration shell of polyalanine in the β-pleated sheet conformation has been chosen. Then for polyalanine, ab initio crystal orbital calculations have been performed to investigate the effect of the hydration shell on its band structure. The presence of the water molecules caused some band shifts. The width of the conduction band increased by 0.63 eV that is it became more than twice as wide as without the hydration shell. The forbidden bandwidth decreased by nearly 0.8 eV.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.451680

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