rikkert_photoRikkert Nap

rnap@northwestern.edu |
My research focuses on the investigation of neutral polymers and polyelectrolytes tethered to various curved surfaces, seeking both fundamental as well as practical understanding of their biomedical applications. We have applied a molecular theory developed with the research group to the understanding of, for example, the binding of polymer tethered micelles and solid nano particles to cell surfaces for drug delivery devices. Likewise the behavior of cylindrical weak polyelectrolytes as a model system for Aggrecan molecules is being investigated.


Sung Hyun Park parksh@northwestern.edu |
My main research involves computer modeling and analysis of peptoid molecules, a synthetic peptidomimetic biopolymer class with many distinct properties suitable for a variety of applications in biomedicine, therapeutics, and other areas. In close collaboration with an experimental group, we are trying to understand structural and dynamical properties of a series of peptoid oligomers that have strong anti-fouling functionalities. Employing molecular dynamics simulation, we aim to understand the mechanism of anti-fouling functionality at a molecular level and provide rational design strategy for the development of functional peptoids. My other projects include interactions of water nanodroplets with hydrophobic surfaces, surface charge effects on ice melting, adsorption of DOPA-LYS biomimetic peptide segments on TiO2 surfaces, sequence specificity of peptides in β-amyloid formation, and adsorption/desorption of alkanethiols on gold surfaces.

All-atom steered MD simulation of a polyelectrolyte-coated nanoparticle on quartz surface in brine. Note that water molecules and salts (1.5M NaCl and 0.2M CaCl2) are not visible in the movie for clarity.

tfv-dopc

Translocation of Tenofovir, an anti-retroviral drug against HIV, across a DOPC lipid bilayer.


foto_cv BLU

Estefania Gonzalez Solveyraestefania.solveyra@northwestern.edu | My research interests encompass molecular modeling of biomaterials, particularly, nanoparticles for cancer theranostic applications, using theoretical and computer modeling approaches. Working in close collaboration with an experimental group, we aim to understand the interactions between nanomaterials and biomolecules in relevant processes for biomedical applications, such as antifouling and ligand-receptor binding behavior. The focus is set on how the curvature modulates such interactions, with the ultimate goal of obtaining non-uniform functionalized nanoparticles, driven mainly by curvature effects. This hybrid strategy reflects the strength of an adequate molecular modeling combined with state of the art experimental techniques to gain fundamental understanding in complex biological systems, and truly direct that knowledge into a rational way to design and develop novel cancer targeting constructs.


Hiro Matsuda hiroaki.matsuda@northwestern.edu |
My research focuses on the development and application of physical theoretical approaches that enable the study of the biological systems at the molecular level. Specifically, theory and simulation methods to study the effect of crowders on transcriptional and translational processes.


Kai Huang  khuang15@northwestern.edu |

Kai_photoMy research focuses on the behavior of macromolecules in confined geometries such as biological and artificial nanochannels. The current directions are: rational design of smart nanochannel functionalized with sequence-controlled amphiphilic polymers, understanding the structure of the disordered proteins (FG-nups) in the central channel of the nuclear pore complex, and exploration of the pattern-rich micro-phase-separation of hydrophobic polymers tethered on surfaces with various curvatures.


Luis Lopez luis.lopez@northwestern.edu |

As a member of the Center for Bio-Inspired Energy Science (CBES), my research is focused on understanding and designing stimuli-responsive nanopores and nanochannels that can selectively transport molecules and ions through artificial membranes. More specifically, by means of a molecular theory developed by the Szleifer group over time, I have been studying the effects of ionic crosslinking and nanoconfinement on the pH-gating properties of nanochannels functionalized with weak polyelectrolytes. Recently, we started a collaboration with an experimental group in order to test some unexpected and interesting theoretical predictions. If confirmed, our findings could lead to the development of nanogates with a very sensitive stimuli-response.

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