The study of fundamental properties of small gold nanoparticles, usually referred as monolayer-protected clusters (MPCs), is one of the most active research areas in nanoscience and nanotechnology. Realization of the multi-faceted potential of AuNCs is still hampered by an incomplete understanding and modeling of structure-activity relationships that govern the monolayer-mediated communication of AuNCs with macromolecular environments. We have developed a molecular mechanics force fields (AuSBio) compatible with other well stablished (bio)organic force fields used in protein and solution phase modeling, adopting the same minimalistic philosophy. We take a novel approach to by using combined structural and vibrational criteria. The force field meets the following criteria: 1) reproducse the ubiquitous staple motifs of thiolated gold clusters for all known clusters 2) reproduces the QM vibrational density of states, and 3) remains stable for long-time finite temperature MD simulations.

Biocompatible force field for thiolated gold nanoclusters in macromolecular environments

253rd National Meeting (2017)

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