We present our hybrid modeling of nanoparticles (NPs) formation and self-assembly done in collaboration with several experimental groups. First, we briefly describe our quantum modeling of multistep nucleation and growth of gold NPs in liquid cells [1], where a spinodal separation, amorphous cluster formation, and crystallization steps have been observed. Then, we present our atomistic molecular dynamics (MD) simulations [2] and mean-field Monte Carlo [3] modeling of NPs self-assembly into chiral ribbons, hollow shells, magnetic helices, and nanoreactors. Finally, we briefly mention our MD simulations of selective multivalent coupling of NPs and functionalized nanoclusters with biomolecular complexes, HPV capsids and lectin Concanavalin A.
[1] N. Duane Loh et al., Nat. Chem. 9, 77 (2017). [2] J. Yeom et al., Nat. Mat. 14, 66 (2015); H. Zhao et al., Nat. Nanotech. 11, 82 (2016); M. Yang et al., Nat. Chem. ASAP (2016). [3] G. Singh et al., Science 345, 1149 (2014). [4] A. E. Qian et al., Nat. Chem. ASAP (2016); submitted.


Prof. Petr Král is a Professor in the Department of Chemistry at the University of Illinois, his research is devoted to modeling of realistic nanosystems in close collaboration with experimentalists. The research uses quantum and classical (atomistic and coarse-grained) molecular dynamics (MD) simulations, Monte Carlo and other techniques to model molecular and nanoparticle self-assembly, storage, transport, delivery, and (bio)-activity. He also studies electronic structures and transport properties of complex nanosystems. The calculations are performed on our multiprocessor and GPU clusters and on national supercomputers.

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