This depository contains all crystal structure files (CIF) of several optimized adsorption configurations used to calculate fitting and validation datasets of energy which were employed to fit and validate the MoSu-CHARMM. All adsorption energies in these two data sets can be found in the spreadsheet (Excel file).

Because the level of theory was meticulously benchmarked against experimental data, the adsorption energy datasets are very accurate and are the best adsorption energies of several organic compounds on the MoS₂ surface. The optimized geometrical structures and corresponding energies here can be used for further purposes such as machine learning and method development.

Please cite this paper "Pham, L. N.; Walsh, T. Predicting Biomolecule Adsorption on MoS₂ Nanosheets with High Structural Fidelity. Chem. Sci. 2022 doi:10.1039/D1SC06814H" if you are using this set of data.

MoSu-CHARMM for GROMACS users can be obtained from this repository https://github.com/lenhanpham/MoSu-CHARMM

MoSu-CHARMM is a high-fidelity force field for simulation interaction between biomolecules (peptides and proteins) & all possible organic compounds and the MoS₂ surface in aqueous media. MoSu-CHARMM can be used for gas-phase simulation as well. In order to use MoSu-CHARMM in aqueous media, the TIPS3P water model should be used. Parameters for description of interaction between water and MoS₂ can be found in another publication "Pham, L. N.; Walsh, T. R. Force Fields for Water–Surface Interaction: Is Reproduction of the Experimental Water Contact Angle Enough? Chem. Commun. 2021, 57 (27), 3355–3358. doi:10.1039/d1cc00426c". All parameters in the Chem. Sci. paper, together with parameters in the Chem. Comm. one, make MoSu-CHARMM complete.

1. "Pham, L. N.; Walsh, T. R. Force Fields for Water–Surface Interaction: Is Reproduction of the Experimental Water Contact Angle Enough? Chem. Commun. 2021, 57 (27), 3355–3358. doi:10.1039/d1cc00426c".

2. Pham, L. N.; Walsh, T. Predicting Biomolecule Adsorption on MoS₂ Nanosheets with High Structural Fidelity. Chem. Sci. 2022 doi:10.1039/D1SC06814H