Multiscale Simulations of Colloidal Nanostructures:
Self-assembly, Ligand activity and Molecular delivery
Petr Král
Departments of Chemistry and Physics, University of Illinois at Chicago
We present our collaborative experimental and theoretical studies of colloidal nanostructures.
Structures and properties of these systems are simulated with quantum, atomistic, coarse-grained and
mean-field computational methods.
First, we discuss the selfassembly of colloidal nanoparticles
of different sizes, shapes, material
compositions, ligands and solvents in
external fields. We illustrate that the
lattice types and configurations of the
self-assembled
superstructures
critically depend on the delicate
balance of forces (vdW, Coulombic,
magnetic, etc.) acting between the
nanoparticles. Second, we discuss
how the ligand nature determines the
particle solvation, self-assembly, bioactivity, etc.
Finally, we describe
nanomedicines based on micelles
with linear and branched
copolymer monomers. We show
their properties, discuss how they
can deliver drugs, peptides, and
nucleic acids, and clarify how
they interact with biological
membranes. In all these cases,
detailed simulations are used to
reveal the parameters of the
studied systems with the goal to
optimize them for numerous
potential applications.