화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.20, 5030-5036, 2001
Incorporating nonlinear solvent response in continuum dielectric models using a two-sphere description of the born radius
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.