Pathways to Structure-Property Relationships of Peptide-Materials Interfaces: Challenges in Predicting Molecular...

Area of Science:

• Biomaterials Science
• Computational Chemistry
• Surface Science

Background:

• Manipulating molecular recognition between peptides and aqueous interfaces is crucial for applications in photonics, plasmonics, biosensing, catalysis, energy, and nanomedicine.
• Exploiting materials-selective biomolecule binding is essential for creating novel hierarchically structured biobased materials.
• Understanding the aqueous abiotic-biotic interface and establishing structure-property relationships are needed, but experimental characterization of surface-adsorbed peptides is challenging, especially for intrinsically disordered peptides.

Purpose of the Study:

• To develop and apply molecular simulation strategies for predicting the conformational ensemble of adsorbed peptides.
• To construct structure-property relationships at biomolecule-materials interfaces.
• To provide complementary insights to experimental approaches for understanding abiotic-biotic recognition.

Main Methods:

• Atomistic molecular simulations to study peptide-material interactions.
• Development of interfacial force fields (interatomic potentials) for biomolecule-materials interfaces.
• Advanced conformational sampling techniques to characterize peptide ensembles.

Main Results:

• Substantial progress in developing interfacial force fields and adapting advanced conformational sampling approaches.
• Successful application of molecular simulation techniques to elucidate insights at biomolecule-materials interfaces.
• Demonstrated applicability to noble-metal, graphitic (carbon nanotubes, graphene), and oxide (titania) substrates.

Conclusions:

• Molecular simulations provide critical insights into abiotic-biotic recognition at interfaces, complementing experimental methods.
• Developed strategies enable credible predictions of peptide conformational ensembles and structure-property relationships.
• This work advances the design of new hybrid materials for diverse applications including energy and regenerative medicine.