Development of Tuned Interfacial Force Field Parameters in CHARMM for the Accurate Molecular Dynamics Simulation of Peptide Adsorption on Biomaterial Surfaces

摘要

Final tuning of the IFF parameter set to enable peptide adsorption behavior to closely match experimental results on HDPE is underway. Similar efforts are also in progress to tune IFF parameters for the TGTG-X-GTGT peptides on poly(methy methacrylate) and silica glass3 surfaces. Subsequent studies are planned to apply the tuned IFF parameter sets to simulate the adsorption behavior of small proteins (lysozyme, PDBID: 1GXV; ribonuclease A, PDBID: 5RSA) to each surface, for which synergistically matched experimental studies are also being conducted. Comparisons will be used to validate the ability of the developed methods to accurately simulate protein-surface interactions.