Variable atomic radii for continuum-solvent electrostatics calculation

摘要: We have developed a method to improve the description of solute cavity defined by interlocking-sphere model for continuum-solvent electrostatics calculations. Many models choose atomic radii from finite set atom types or uses an even smaller Bondi [J. Phys. Chem. 68, 441 (1964)]. The new presented here allowed each adapt its radius according chemical environment. This was achieved first approximating electron density molecule superposition atom-centered spherical Gaussian functions. parameters functions were then determined optimizing function that minimized difference between properties and those ab initio quantum These included potential on molecular surface within core atom. size finding at which associated with fell pre...