Predicting biomolecule adsorption on MoS₂ nanosheets with high structural fidelity

Area of Science:

• Computational Chemistry
• Materials Science
• Biophysics

Background:

• Molybdenum disulfide (MoS2) is a promising material for bio-interfacing applications.
• Accurate modeling of biomolecular interactions at the MoS2 interface is crucial for designing new applications.
• Existing force fields lack the precision to describe these interactions effectively.

Purpose of the Study:

• To develop a novel force field, MoSu-CHARMM, for simulating bio-interfacial structures at the aqueous MoS2 interface.
• To enable accurate, large-scale simulations of biological interactions with MoS2 surfaces in aqueous environments.
• To provide guidance for future peptide design and interpret MoS2-binding peptides.

Main Methods:

• Developed the MoSu-CHARMM force field based on quantum chemical data.
• Utilized Density Functional Theory (DFT) with the vdW-DF2 functional for training and validation datasets (330 DFT binding energies for 21 organic compounds).
• Guided development by minimizing energetic differences and preserving DFT energetic rankings.
• Validated force field performance against experimental data for peptide adsorption on MoS2.

Main Results:

• The MoSu-CHARMM force field accurately describes non-covalent interactions between MoS2 and diverse chemical groups (hydrocarbon, alcohol, carboxylic acid, amino acids, etc.).
• Force field validation against experimental data for peptide adsorption showed high fidelity.
• Calculated adsorption free energies for all twenty amino acids in water.

Conclusions:

• MoSu-CHARMM provides a reliable tool for simulating biological interactions at the aqueous MoS2 interface with high structural accuracy.
• The force field facilitates the design of peptides and materials for MoS2-based applications.
• Enables large-scale molecular simulations crucial for advancing MoS2 bio-interfacing technologies.