In this talk I'll discuss the use of molecular simulation techniques to probe the interaction between nanoparticle and biomolecules. This is motivated by the increasing interest in the environmental and health impact of nano materials. Molecular simulations are able to provide a molecular level understanding of physical factors that dictate the strength and specificity of such interactions. I'll discuss the challenges associated with such simulations and the relevant developments made in our group, which touch upon both sampling methodologies (for both charge state and configurations) and model potentials at different resolutions. Applications to nano-particle interactions with peptides and lipids will be presented as examples, which also illustrate the importance of calibration using either experimental data (e.g., mobility) or higher-level of theory.<br/><br/><br/>

Computational analysis of the nano/bio interface

255th National Meeting (2018)

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