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-fie

SUBMITTER: Pham LN 

PROVIDER: S-EPMC9093178 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature