Research Projects
For example, the structure of fibrous networks is determined by scattering experiments (PI: Orgel). These structural data can then be used in atomistic simulations to find the mechanical properties of these fibrils (PI: Scott). These atomistic-level properties are key ingredients to develop a mesoscopic stochastic theory for predicting macroscopic mechanical properties (PI: Schieber). The results are tested and refined experimentally (PIs: Venerus, Perez-Luna, Gidalevitz).
Applications: improvement of genomics through understanding DNA electrophoresis; virtual development of synthetic polymers with desired properties; simulation of body armor/human torso interactions; design of tissue simulants.
A non-invasive optical technique called Forced Rayleigh Light Scattering (FRS) can be used to measure transport properties in condensed matter that is optically transparent (PIs: Venerus and Schieber).
For example, this technique has already been used to prove that flowing polymer melts exhibit anisotropic thermal conductivity. Moreover, the results were consistent with a postulate that the thermal conductivity is linearly related to the extra stress tensor.
Applications: computer-aided design of polymer processing requires simultaneous solution of both the stress and temperature fields to be accurate. The results from this study now make such realistic modeling possible. Other applications deal with anomalous diffusion of tracer molecules in polymers or DNA through concentrated networks.
The experimental aspects of this work involve the synthesis of biomimetic membranes and their interactions with peptoids through x-ray scattering and fluorescence microscopy (PI: Gidalevitz). Modeling work involves atomistic-level Monte Carlo and Molecular Dynamics simulations of membranes (PI: Scott).
For example, interaction of LL-37, PC-17 and theta-defensin with membrane mimics is probed with surface X-ray scattering and fluorescence microscopy. Molecular simulations are supporting this work, as well as simulations to work out ternary phase diagrams for two ternary lipid mixtures: di-oleoyl phosphatidylcholine-sphingomyelin-cholesterol and palmitoyl-oleoyl phosphatidylcholine-sphingomyelin-cholesterol.
Applications: Better understanding of antimicrobial peptides mode of action on molecular level could enhance the design and development of potent alternatives to the conventional antibiotics and antiviral drugs used today. The latter simulations will shed light on the nature of nano-domains in lipid membranes, and is germane to the field of lipid "rafts" in membrane biology.
Using x-ray scattering, detailed atomistic structure of collagen was determined (PI: Orgel). The location of cell attachment and matrix degradation Sites were revealed (green, red arrows right top) from reconstruction of molecular organization of fibril (below). 
Thermoresponsive hydrogels are being implemented for localized drug delivery applications. These materials are suitable for localized drug delivery because they can be tailored to change properties near physiological temperature (37 °C). They can exhibit fluid-like behavior at room temperature and transform into viscoelastic solids at body temperature.Applications of these systems involve ocular drug delivery and as wound covering materials for the treatment of burns.
Future work in this area will focus on the creation of fully degradable, thermoresponsive polymers.
Crystallization is used as the final separation and purification step in a wide variety of materials from commodity chemicals to specialty chemicals, pharmaceuticals, and foods. It is the final step in more than 70% of small-molecule pharmaceutical manufacture. Purity, crystal size, crystal form (polymorphism), and crystal shape all influence the properties and use of the final product. All of these characteristics can be finessed through manipulation of process conditions, but only because the fundamental science behind crystallization has been investigated thoroughly. PI Myerson studied solution-mediated transformations in systems with polymorphs and pseudopolymorphs and has demonstrated that the driving force for these transformations is the solubility difference between the stable and metastable phases.
Applications: Mauricio Futran, a vice president with Bristol-Myers Squibb, states, "Many of Myerson's papers opened up new ways of studying crystallization and provided new insight and understanding of nucleation phenomena with a link to the fundamentals of solution thermodynamics. His work on polymorphism, crystal aging, and metastable solution properties has had great impact on industrial practice."