Professor Petr Kral
Department of Chemistry
UIC
Chicago, IL

Monday, October 1, 2018
3:00 pm (CT)
3269 Beckman Institute

Abstract

In recent years, we have used multiscale simulations methods to model, in collaboration with experimentalists, the self-assembly of ligated colloidal nanoparticles and nanomedicines based on functionalized nanoparticles. First, I briefly describe quantum modeling of a 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, I present atomistic molecular dynamics (MD) simulations [2] and mean-field Monte Carlo [3] modeling of NPs self- assembly into chiral ribbons, magnetic helices, hollow shells, nanoreactors, and porous layers. Finally, I discuss MD simulations of a selective multivalent coupling of NPs and functionalized nanoclusters with biomolecular complexes, such as HPV capsids and lectin Concanavalin A [4]. [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. 9, 287 (2016); T. Udayabhaskararao et al., Science 358, 514 (2017). [3] G. Singh et al., Science 345, 1149 (2014). [4] A. E. Qian et al., Nat. Chem. 9, 333 (2017); V. Cagno et al., Nat. Mat. 17, 195 (2018).