Design of peptides with strong binding affinity to poly(methyl methacrylate) resin by use of molecular simulation-based materials informatics

Abstract Peptides with strong binding affinities for poly(methyl methacrylate) (PMMA) resin were designed by use of materials informatics technology based on molecular dynamics simulation the purpose covering surface adhesive peptides, which expected to result in eco-friendly and biocompatible biomaterials. From results affinity obtained this simulation, it was confirmed that experimental values could be predicted errors <10%. By analyzing data response-surface method, we found three peptides (RWWRPWW, EWWRPWR, RWWRPWR), consist arginine (R), tryptophan (W), proline (P), have PMMA resin. These amino acids effective because methoxycarbonyl groups methyl groups, are main constituents resin, stabilizes flat zigzag structures water. The experiments (surface plasmon resonance methods).