Abbreviation	Full term
ALPB	Analytical Linearized Poisson–Boltzmann
APC	Article Processing Charge
CeO2	Cerium dioxide
CPCM	Conductor-like Polarizable Continuum Model
DFT	Density Functional Theory
ETKDGv3	Experimental-Torsion Knowledge Distance Geometry, version 3
FASTA	FAST-All sequence format
GFN2-xTB	Geometry, Frequency, Noncovalent, extended tight-binding method, second generation
LPS	Lipopolysaccharide
MD	Molecular Dynamics
NVT	Constant number of particles, volume, and temperature ensemble
ORCA	ORCA quantum chemistry software package
PDB	Protein Data Bank
RDKit	Open-source cheminformatics toolkit
RMSD	Root-Mean-Square Deviation
SCF	Self-Consistent Field
SMILES	Simplified Molecular Input Line Entry System
TiO2	Titanium dioxide
UFF	Universal Force Field
xTB	Extended tight-binding
ZnO	Zinc oxide