화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.43, 9323-9327, 2004
Surface generalized born method: A simple, fast, and precise implicit solvent model beyond the coulomb approximation
We present the surface generalized born (S-GB) method, based on expansion of energy in a surface integral series. The method can be parametrized for simultaneous reproduction of the reaction field energy for small molecules as well as macromolecules. For a set of 195 small molecules, our S-GB model gives a root mean square (rms) of 0.13 kcal/mol relative to the rigorous polarizable continuum model (PCM).