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    National Tsing Hua University Institutional Repository > 生命科學院  > 生命科學系 > 期刊論文 >  A novel charge distribution method for the numerical solution of the Poisson-Boltzmann equation


    Please use this identifier to cite or link to this item: http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/48788


    Title: A novel charge distribution method for the numerical solution of the Poisson-Boltzmann equation
    Authors: Pan JT;Peng WJ;Lin TH
    教師: 林志侯
    Date: 1996
    Publisher: 中國化學會
    Relation: JOURNAL OF THE CHINESE CHEMICAL SOCIETY,中國化學會,Volume 43,Issue 1,FEB 1996,Pages 7-16
    Keywords: FREE-ENERGY PERTURBATION
    ELECTROSTATIC-FIELD
    SOLVATION ENERGIES
    Abstract: A charge distribution method to solve the linearized Poisson-Boltzmann equation numerically through use of the finite difference method is proposed. The molecules are mapped by 1 and 0.25 Angstrom grid systems. Each atom is modeled as a point charge and a weighted sum of point charge of every atom that is within its van der Waals radius with a grid point is assigned to the grid point. Depending on a charge distribution factor determined, the charge/grid (q/g) ratio calculated for every grid point inside a molecule can be fixed to a certain value. A grid size of the 1 Angstrom grid is often fixed for mapping a small or large molecular system. Solvation energies for a group of small molecules calculated by the method are comparable with those calculated by other methods and the grid energy calculated by the method is also reduced.
    URI: http://cat.inist.fr/?aModele=afficheN&cpsidt=10237162
    http://chemistry.org.tw/
    http://nthur.lib.nthu.edu.tw/dspace/handle/987654321/48788
    Appears in Collections:[生命科學系] 期刊論文

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