Technology that simulates complex molecular interactions could lead to better treatments for diseases like cancer and COVID-19

September 6, 2022 — A team led by University of Minnesota Twin Cities biomedical engineers has developed a universally accessible application that can simulate complex molecular interactions, which will allow researchers to design better treatments for diseases like cancer and COVID-19.

The paper builds upon a study the researchers published in 2019. Now, they’ve expanded the technology to simulate even more complex molecular interactions, made the application easy for non-experts to use, and applied their findings to shed light on how the SARS-CoV-2 virus infects the body. 

The study is published in Nature Communications, a peer-reviewed, open access scientific journal. The app, called MVsim, is freely available to other researchers on GitHub.

The simulator predicts the strength, speed, and selectivity of multivalent interactions, which involve molecules that have multiple binding sites and can be used to develop medicines for diseases, particularly cancer and COVID-19.

“Multivalent interactions are really important in natural biological systems, and they are now starting to be creatively exploited for creating new therapeutic drugs that leverage their unique binding properties,” said Casim Sarkar, senior author of the paper and a professor in the University of Minnesota Department of Biomedical Engineering. 

“With multivalent drugs, you can, in principle, target cells very specifically in a way that's not possible with standard, monovalent drugs, but there are many variables to consider in their design and much of the work in the field to date has been done through experimental trial and error,” Sarkar added. “Now, using MVsim, we’re able to make good predictions that can be used to more rationally design such therapeutics.”

Read the full news release

Share