Potential of Mean Force (PMFs) for Zerovalent Aluminium (100-110-111) NanoParticles

The dataset encompasses the potential of mean force data concerning three distinct fcc configurations of zero valent aluminum nanoparticles: (100), (110), and (111), in interaction with side-chain analogs of 22 diverse amino acids, which constitute the basic building blocks of proteins. The calculations employed the adaptive Well-Tempered Metadynamics method, a well-established technique previously utilized for assessing biomolecule adsorption on materials like Fe, TiO2 and Ag. To conduct these simulations, we utilized the GROMACS and PLUMED software packages, while the construction of the aluminium slabs was accomplished with the CHARMM-GUI/Nanomaterial Modeler. In the metadynamics biased simulation, the Surface Separation Distance (SSD) served as the primary reaction coordinate. This SSD quantifies the minimum separation between the center-of-mass (COM) of the side-chain analog (SCA) molecule and the surface atoms (ri) along the z-coordinate.