(363d) Antigen-Antibody Nanoparticle Bioconjugates and Their Polymorphs
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Nanoscale Science and Engineering Forum
Self and Directed Assembly at the Nanoscale I
Tuesday, October 30, 2018 - 1:24pm to 1:42pm
In recent years, the integration of nanomaterials with proteins or DNA has been the focus of intense research.
Such materials have the advantage of combining the unique properties of nanomaterials with the highly specific
binding mechanisms of biological systems. This has opened the door for many novel and exciting applications as
biosensors, and to the design of new hybrid materials through their assembly in 2D and 3D ordered structures.
We focus here on a specific type of nanoparticle bioconjugates, that relies on antigen-antibody interactions to
form 3D hybrid crystalline structures. For this purpose, we develop a coarse-grained model for nanoparticles grafted
with antibody molecules and their binding with antigens. In particular, we isolate two possible states for antigen-antibody
pairs during the binding process, termed as recognition and anchoring states. Using molecular simulation,
we calculate the thermodynamic and structural features of two possible crystal structures or polymorphs,
the body-centered cubic and simple cubic phases, and of the melt. This leads us to determine the phase diagram
and domain of stability of the two solid phases. In particular, the role played by the switching process between
anchoring and recognition states during melting is identified, shedding light on the complex microscopic mechanisms
in these systems.
Such materials have the advantage of combining the unique properties of nanomaterials with the highly specific
binding mechanisms of biological systems. This has opened the door for many novel and exciting applications as
biosensors, and to the design of new hybrid materials through their assembly in 2D and 3D ordered structures.
We focus here on a specific type of nanoparticle bioconjugates, that relies on antigen-antibody interactions to
form 3D hybrid crystalline structures. For this purpose, we develop a coarse-grained model for nanoparticles grafted
with antibody molecules and their binding with antigens. In particular, we isolate two possible states for antigen-antibody
pairs during the binding process, termed as recognition and anchoring states. Using molecular simulation,
we calculate the thermodynamic and structural features of two possible crystal structures or polymorphs,
the body-centered cubic and simple cubic phases, and of the melt. This leads us to determine the phase diagram
and domain of stability of the two solid phases. In particular, the role played by the switching process between
anchoring and recognition states during melting is identified, shedding light on the complex microscopic mechanisms
in these systems.