Numerical Calculations of Reaction Fields of Protein-Solvent Systems

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概要

• 論文の詳細を見る

• A reaction field in a protein molecule due to aqueous solvent, which is polarized bycharges of the protein, has been calculated numerically. First, a Poisson equation fora macroscopic dielectric model of a protein in vacuo was solved by the self-consistentboundary method. Next, Poisson and Poisson-Boltzmann equations for the model ofa protein in aqueous solvent were solved in the same manner. The reaction field wasthen obtained by taking the difference between the potentials of these two systems.The results agreed well with those calculated analytically for simple model cases. Ap-plications of the present method of the particle-particle / particle-mesh algorithm werediscussed for actual protein-solvent systems.

• 社団法人日本物理学会の論文
• 1988-11-15

著者

• NAKAMURA Haruki

  Protein Engineering Research Institute

• Nakamura Haruki

  Protein Engineering Research Institute:protein Engineering Research Institute

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• Numerical Calculations of Reaction Fields of Protein-Solvent Systems

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