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 for the purpose of covering the resin surface with adhesive peptides, which were expected to result in eco-friendly and biocompatible biomaterials. From the results of binding affinity obtained with this molecular simulation, it was confirmed that experimental values could be predicted with errors <10%. By analyzing the simulation data with the response-surface method, we found that three peptides (RWWRPWW, EWWRPWR, and RWWRPWR), which consist of arginine (R), tryptophan (W), and proline (P), have strong binding affinity to the PMMA resin. These amino acids were effective because arginine and tryptophan have strong binding affinities for methoxycarbonyl groups and methyl groups, which are the main constituents of the PMMA resin, and proline stabilizes the flat zigzag structures of the peptides in water. The strong binding affinities of the three peptides were confirmed by experiments (surface plasmon resonance methods).
Highlights
As computer power has been greatly improved, various simulations methods, such as quantum mechanics and molecular dynamics simulations, have been used to design materials
The free energies for binding between poly(methyl methacrylate) (PMMA) resin and 12 types of peptides, for which experimental results of k1, k−1, and Ka had already been obtained with the SPR method in a previous study [21], were calculated by using the simulation
The symbols in which seven letters, such as ELWRPTR, are lined up, are symbols representing the seven amino acids contained in the peptide, and one letter is given to each amino acid according to the rules used in this field
Summary
As computer power has been greatly improved, various simulations methods, such as quantum mechanics and molecular dynamics simulations, have been used to design materials. Materials informatics (MI) technology has been developed to find appropriate materials by combining molecular dynamics simulation [1,2,3,4,5,6,7,8,9,10] and a response-surface method [11,12,13]; the latter is often used for optimizing the sizes and shapes of mechanical structures such as fan blades and Recently, methods of medical treatment have been diversified, and it has become more common in the biomedical field to put therapy biodevices and artificial organs into the body or to use them as wearable devices in contact with the skin [14]. Appropriate peptides must be selected or designed for each material
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