david_foto2David Malaspina david.malaspina (at) northwestern (dot) edu
My research focuses on molecular simulation and theoretical models of liquids and biological systems. In particular I study the molecular mechanism involved in glassy dynamics and supercooled liquids. The analysis of these systems is of great interest different areas like polymer and nano-materials processing and design of cryo-technologies. Also in collaboration with an experimental group we are working to understand the role of the glycosylation pattern of the immunoglobulin IgG1 with the glycoproteins that form mucus (mucins). The comprehension of the interactions between antibodies and mucins are very important in the development of antibody therapies and vaccines.

Hiro Matsuda hiroaki.matsuda (at) northwestern (dot) 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.

rikkert_photoRikkert Nap rnap (at) northwestern (dot) 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 (at) northwestern (dot) 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.


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

foto_cv BLU

Estefania Gonzalez Solveyra estefania (dot) solveyra (at) northwestern (dot) 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.

German Picasso gpicasso (at) u (dot) northwestern (dot) edu
I’m interested in the study of the dynamics of protein motion in the cell, using computer modeling and experimental work. The biological systems I’m interested include molecular motors cargo transport in alveolar epithelial cells regulating Na,K-ATPase, and the diffusion of nuclear proteins in colonic cancer cells. A big part of my work includes single particle tracking (SPT) algorithms and methods to analyze SPT experiments.

Tyrone Yacoubtjyacoub (at) u (dot) northwestern (dot) eduty_headshot

I have investigated mainly two elements of liposomal drug delivery:

1. Drug diffusion through a liposomal membrane. With molecular dynamics, we can calculate how the energy barrier for drug release depends on the composition of the membrane, as well as the effects of drugs on the structure of the membrane.

2. Fusion of liposomal carrier with endosome. Our goal is to mimic the action of viruses by functionalizing our liposomes with the viral fusion peptide part of the virus glycoprotein. We collaborate with the Thompson group at Purdue University to use Förster resonance energy transfer (FRET) experiments to measure the ability of various fusion peptides to induce fusion. I also looked at the molecular interaction between these peptides and how they might cluster on the surface of the liposome, using molecular dynamics and Monte Carlo simulations.

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