Modified Poisson equations for calculating solvation free energy

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• 作者：Pei-Kun Yang ^{peikun@isu.edu.tw}
• 关键词：Continuum solvent model ; Dielectric polarization ; Molecular dynamic simulations ; Solvent molecular density ; Excluded solvent volume
• 刊名：Biophysical Chemistry
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：221
• 期：Complete
• 页码：26-40
• 全文大小：1078 K
• 卷排序：221

文摘

Poisson equations were modified for the electric field and electric field gradient. The solvent density and dielectric polarization were solved. The electric potentials at the solute atoms were solved. The solvation free energies of solutes were solved. These results were similar to those obtained from MD simulations.