Polymers DNA Proteins Biological Membranes

Polymers, Surfactants, and Colloids

Hall's first area of research is "soft" materials, such as polymers, colloids and surfactants. Soft materials are of interest because they spontaneously self-organize into mesoscopic physical structures, which can then be exploited for nanotechnology applications. In the polymers area, she and colleague Jan Genzer are investigating HAMS, heteropolymers with adjustable monomer sequences, a new type of functional material with potential appliations as adhesion promoters, drug delivery devices, and nano-reactors. In the colloids area, she and colleague Orlin Velev are exploring the self assembly, crystallization and/or gelation of systems of colloid particles with permanent dipole moments so as to guide the discovery of advanced materials in the Velev laboratory. Related to this work, she and her students recently began a modeling project aimed at designing responsive, multi-functional liposomes for delivery of cancer drugs.

Recent Projects

  • Amit Goyal - Ph.D. ’09 - Computer Simulation Studies of Self-Assembly of Dipolar and Quadrupolar Colloid Particles
  • Jeffrey Woodhead - Ph.D. '11 - Computer Simulation of Drug-Encapsulating Copolymer Nanoparticles for Cancer Therapy
  • Ravish Malik - Ph.D. '11 - Computer Simulation of Protein-like Copolymers (PLCs)

Protein Aggregation

A second area of research is protein aggregation. Protein aggregation is associated with a number of neurodegenerative diseases, including Alzheimer's, Parkinson's, and the prion diseases. She and her students are using computer simulation to investigated the formation of ordered protein aggregates, called fibrils, which are invariably found in the brains of disease victims. A coarse-grained protein folding model is being developed to enable the simulation of specific amyloidogenic peptides, including beta amyloid, the Alzheimer's peptide.

Recent Projects

  • Alexander Marchut - Ph.D., '05 - Simulation of Polyglutamine Aggregation With An Intermediate Resolution Protein Model
  • Victoria Wagoner - Ph.D.,’10 - Computer Simulation Studies of Self-Assembly of Fibril-Forming Peptides with an Intermediate Resolution Protein Model
  • Erin Phelps - Ph.D. '11 - Polyalanine and Aβ Aggregation Kinetics: Probing Intermediate Oligomer Formation and Structure Using Computer Simulations


A third area of research is DNA. She and her students are using computer simulations to model DNA hybridization (the coming together of two single-strand DNA molecules to form a double helix) and to develop guidelines for designing DNA microarrays with maximum sensitivity and specificity. She is also working with a team of investigators at Duke to design the next generation of DNA-based self-assembling nanomaterials, with potential application in programmable molecular medicine, nanoelectronics, and consumer electronics.

Recent Projects

Biological Membranes

A fourth area of research in the Hall group is liposomes, which mediate the intracellular delivery of both hydrophilic and hydrophobic cancer therapies by protecting healthy cells from the cargo they encapsulate while accumulating specifically in target cells. An implicit solvent intermediate-resolution model of lipid geometry and energetics is being developed to facilitate the design and optimization of liposomes proposed by the Sofou lab. Simulations are performed to determine how phospholipid compositions, mole ratios, and tail lengths affect: (1) the formation of heterogeneous domains and membrane permeability, (2) the release of model drug molecules through the leaky liposome surface, and (3) fusion of the liposomal membrane to the endosomal membrane. The model is also used to predict the optimal distribution of PEG, targeting functionalities and fusion peptides on the liposome surface.

Recent Projects

  • Emily Curtis - Drug delivery via liposomes

Although most of Hall's research is based in theory and/or computation, many of her students elect to add an experimental component to their thesis work by working in collaboration with other faculty members.