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Marburg Virus protein VP40 (orange) associating itself to the inner layer of human cell membrane (top section) where it assembles into filaments, forms the viral matrix, and buds out new virus particles.

Physics professor and Biomolecular Sciences Institute faculty member, Prem Chapagain, has teamed up with the pharmaceutical research group at Luna Innovations to select and design a panel of antigens for the Marburg virus (MARV) vaccine. Antigens are molecules capable of inducing an immune response in a host organism such as producing antibodies against any particular disease. To date, a safe and effective MARV vaccine is still lacking and its development remains the main hope for controlling outbreaks of this virus. MARV is a close cousin to the deadly Ebola virus and causes hemorrhagic fever and death in humans and non-human primates.

Funded by the Department of Defense, this Small Business Technology Transfer (STTR) project (DoD 2018.A STTR: Marburg Virus Prophylactic Medical Countermeasure) is designed to foster technology transfer through cooperative research and development (R&D) between small businesses and research institutions. This work is important to the Department of Defense as these viruses can pose as biothreats, whether to vulnerable military personnel deployed overseas or in harm’s way, or to the general population should an outbreak occur, as happened in 2013 with the Ebola virus.

Due to FIU’s Theoretical Biophysics group’s prior research on the Marburg and Ebola viruses, Luna Innovations contacted Dr. Chapagain to collaborate on their STTR project that is just beginning. As the leader of Phase 1 of the study, Professor Chapagain will be the first in line to contribute to the future development of a MARV vaccine. Phase 1 entails the computational screening of the Marburg gene in order to find antigens that can be isolated and used as inoculation for the virus. Luna Innovations, a small business based in Virginia, is successful at taking innovative technologies from the applied research stage to the product development stage, and ultimately, to a commercial market that will have real world impact across the globe.

Computational simulation, also known as molecular dynamic (MD) simulation, has become a powerful tool for studying complex relationships among biomolecular structures and function at very detailed, atomic levels. In this method, equations of motion are solved numerically for generating trajectories of molecular motion. Since the first molecular dynamics simulation of liquid water in the early seventies, the field of biomolecular modeling and simulation has now come to a turning point thanks to the exponential increase in the power of today’s computers. Powerful video cards normally used for image processing in video games have found their way into number crunching and bit-coin mining. GPU (graphics processing unit) based computers have now given a significant boost to FIU’s computing abilities for simulations of how biomolecules such as proteins and DNA form their shapes and perform their functions.

Molecular dynamics simulations have led to numerous applications, including the design of new drugs and enzymes. With its successful use in the development of new therapeutics for treating viral diseases such as SARS and HIV that are now in clinical use, computer simulation and modeling is now poised to make great contributions towards drug discovery efforts in fighting some of the most dangerous diseases around.