Protein-Ligand Binding Affinity Predictions by Implicit Solvent Simulations: A Tool for Lead Optimization?

Solvent models for protein–ligand bindin

Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations

✍ Linda Yu Zhang; Emilio Gallicchio; Richard A. Friesner; Ronald M. Levy 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 247 KB 👁 1 views

## Abstract Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable