Generalized born fragment charge model for solvation effects as a function of reaction coordinate

The treatment of solvation by a generali

The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method

✍ Li Xie; Haiyan Liu 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB 👁 2 views

## Abstract We present a model to calculate the free energies of solvation of small organic compounds as well as large biomolecules. This model is based on a generalized Born (GB) model and a self‐consistent charge‐density functional theory‐based tight‐binding (SCC‐DFTB) method with the nonelectros