Incorporating nonlinear solvent response in continuum dielectric models using a two-sphere description of the born radius

被引:14
作者
Babu, CS
Lim, C [1 ]
机构
[1] Acad Sinica, Inst Biomed Sci, Taipei 11529, Taiwan
[2] Natl Tsing Hua Univ, Dept Chem, Hsinchu 300, Taiwan
关键词
D O I
10.1021/jp0044633
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The charging free energy of a model diatomic molecule is studied with free energy simulations and continuum dielectric methods. A comparison of the two methods shows that continuum dielectric theory can successfully encapsulate the nonlinear solvent responses around the solute if the dielectric boundary is defined by 1/2(R-atom,R-i + R-gmax,R-i), where R-atom,R-i is the atomic radius of solute atom i, and R-gmax,R-i is the first peak position of the solute atom-solvent atom radial number/charge density distribution function. Furthermore, continuum dielectric theory in conjunction with the two-sphere description of the dielectric boundary can reproduce simultaneously the electrostatic solvation free energies, as well as the solvent-induced electrostatic potentials and field components at the solute sites derived from simulations in the presence of explicit solvent.
引用
收藏
页码:5030 / 5036
页数:7
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