Numerical Calculations of Electrostatic Potentials of Protein-Solvent Systems by the Self Consistent Boundary Method
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概要
- 論文の詳細を見る
A macroscopic dielectric model for a protein-solvent syste?n has been solved by anumerical calculation using a supercomputer. The whole space including a target pro-tein molecule was first divided into lots of cubes, some of which were inside the pro-tein and the others were embedded in the solvent. Poisson equation and PoissonBoltzmann equation were then numerically solved inside and outside of the protein,respectively. At the artificial boundary far from the protein for the finite differenceprocedure, neither the potential nor the field was set to be zero, but they werecalculated self-consistently from the field and the potential inside the boundarycalculated beforehand. The results by this method agreed well with those by theanalytical calculations for some simple model cases. The results of actual protein-sol-vent systems were quantitatively discussed comparing with the experiments.
- 社団法人日本物理学会の論文
- 1987-04-15
著者
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Nakamura Haruki
Department Of Applied Physics Faculty Of Engineering The University Of Tokyo
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Nakamura Haruki
Department Of Applied Physics Faculty Of Engineering University Of Tokyo
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NISHIDA Shinichi
Department of Mechanical Engineering, Faculty of Science and Engineering, Saga University
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Nishida Shinichi
Department Of Applied Physics Faculty Of Engineering University Of Tokyo
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