Molecular interactions are the fundamental basis upon which life exists. More specifically, interactions between atoms are the framework of the biophysical properties of life. A vast array of molecules are involved in sustaining life, ranging from smaller molecules (such as H₂O, glucose, individual amino acids, lipids, etc.) to larger and more complex macromolecules (such as proteins, DNA, RNA, etc.). The known atomic composition of these molecules in combination with properties of molecular physics can be used to generate computational simulations reflecting their natural existence.
Our goal is to advance the development of molecular simulations of biological systems beyond current limitations. Running advanced simulations without diminished accuracy requires immense computational power. However, this barrier gradually decreases as progress is continually made in the field of computing. As such, there is a constant need to improve and reformulate simulation software. Our research focus is the computational integration of various mathematical expressions based on real-world particle quantifications for increased accuracy. Of particular interest are simulation algorithms which are not yet computationally feasible, but may become so in the future.
While our work is currently at a conceptual stage, we believe future applications will be promising. Simulations of biological systems may serve as an avenue for the development of novel therapeutic candidates at speeds exponentially greater than laborious manual research. With continued research, we expect bio-molecular simulations to lead to discoveries for the treatment of disease and betterment of human health.
Previous Research Publications
Anas, E., Hoover, E., Ille, A. L., Ille, A. M., & Amico-Ruvio, S. (2023). Towards multi-target glioblastoma therapy: Structural, distribution, and functional insights into protein target candidates. Brain research, 148623. Advance online publication.
Ille, A. M., Kishel, E., Bodea, R., Ille, A., Lamont, H., & Amico-Ruvio, S. (2020). Protein LY6E as a candidate for mediating transport of adeno-associated virus across the human blood-brain barrier. Journal of NeuroVirology.