Theses and Dissertations

Issuing Body

Mississippi State University


Stone, Tonya

Committee Member

Horstemeyer, Mark

Committee Member

Prabhu, Raj

Committee Member

Peters, John

Date of Degree


Document Type

Graduate Thesis - Open Access

Degree Name

Master of Science


James Worth Bagley College of Engineering


Department of Mechanical Engineering


Current researchers have looked to nature to learn how self-assembly processes occur. By understanding the self-assembly process, designers can begin to build strong structural materials that are extremely light weight. The discrete element modeling method was used to gain a better understanding of the directed self-assembly of M13 bacteriophage. This model was parameterized from molecular dynamics simulations at the nanometer scale. Three types of functionalized bacteriophage were studied: Wild-type, 4E, and CLP8. Results showed that Wild-type phage are attracted in a head-to-tail orientation, but repelled in head-to-head orientation. The 4E bacteriophage behaved similarly with a stronger bond in the head-to-tail orientation, and CLP8 showed to physically repel in either orientation. The overall finding was that the electrostatic physics dominated as the controlling forces of the phage interactions.



flexible particle chains||Lennard-Jones||DEM||MD