Presentation: 2025 ND EPSCoR Annual conference 

October 21, 2025, NDSU Memorial Union, Fargo, North Dakota

Computational discovery of origins of cancer metastasis: Towards in silico oncology

Breast cancer and prostate cancer are among the leading causes of cancer-related deaths. Over one million people die of these cancers every year. Approximately one in seven men and women in the United States will be diagnosed with prostate or breast cancer in their lifetime. Although both types of cancer are curable if detected and treated at the primary sites, the outcome becomes dire when metastasis occurs, and the cancer cells migrate to distant organs. The prognosis is terminal when metastasis occurs at the bone site. In our research, we take a unique in silico approach to understand and model various aspects of cancer progression. We utilize multiscale computational tools to develop high-resolution models of cells and investigate their responses to mechanical stress. We use molecular dynamics simulations to evaluate the dynamics of intracellular proteins, such as actin, during cancer progression. Our high-resolution atomic-scale models of biointerfaces elucidate the key mechanisms of cell signaling that lead to cellular responses, such as differentiation and mineralization. For the first time, we describe the simulation-based prediction of cellular responses, which is critical for the development of in silico oncology, anti-cancer drugs, and the design of biomaterials for in vitro testbeds.