Comparison Between Force Field-Based Implicit Solvent Models and DFT/SCRF for Protein-Surface Interactions

摘要

Performance comparison between empirical force field-based implicit solvent models and DFT/SCRF calculations has been carried out by obtaining the energy-distance relationship associated with the process of a protein residue approaching a material surface in aqueous solution. Results indicate several areas of discrepancy as well as agreement between the two methods. These comparisons provide a basis for selecting the best implicit solvent model for use with empirical force field calculations and for subsequent adjustment of its parameters to increase its ability to accurately represent protein-surface interactions.