Issue 18, 2022

Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity

Abstract

A new force field, MoSu-CHARMM, for the description of bio-interfacial structures at the aqueous MoS2 interface is developed, based on quantum chemical data. The force field describes non-covalent interactions between the MoS2 surface and a wide range of chemistries including hydrocarbon, alcohol, aldehyde, ketone, carboxylic acid, amine, thiol, and amino acid groups. Density functional theory (DFT), using the vdW-DF2 functional, is employed to create training and validation datasets, comprising 330 DFT binding energies for 21 organic compounds. Development of MoSu-CHARMM is guided by two criteria: (i) minimisation of energetic differences compared to target DFT data and (ii) preservation of the DFT energetic rankings of the different binding configurations. Force-field performance is validated against existing high-quality structural experimental data regarding adsorption of four 26-residue peptides at the aqueous MoS2 interface. Adsorption free energies for all twenty amino acids in liquid water are calculated to provide guidance for future peptide design, and interpret the properties of existing experimentally-identified MoS2-binding peptides. This force field will enable large-scale simulations of biological interactions with MoS2 surfaces in aqueous media where an emphasis on structural fidelity is prioritised.

Graphical abstract: Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity

Supplementary files

Article information

Article type
Edge Article
Submitted
06 Dec. 2021
Accepted
15 Marts 2022
First published
16 Marts 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2022,13, 5186-5195

Predicting biomolecule adsorption on MoS2 nanosheets with high structural fidelity

L. N. Pham and T. R. Walsh, Chem. Sci., 2022, 13, 5186 DOI: 10.1039/D1SC06814H

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