- 作者: 潘俊廷 ; 彭文君 ; 林志侯
- 作者服務機構: 清華大學生命科學系
- 中文摘要: 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.ANG. 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.ANG. 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.
- 英文摘要: --
- 中文關鍵字: Charge Distribution; Grid Mapping; Solvation Energy; Poisson- Boltzmann Equation
- 英文關鍵字: 電荷分布;格子映射;溶合能;Poisson-Boltzmann方程