RESEARCH

Living systems depend on interactions between molecules. At the level of individual atoms, these interactions shape the physical and biological properties of life. They occur across a wide range of molecules, from relatively small molecules such as water, simple sugars, amino acids, and lipids to larger and more complex macromolecules such as proteins, DNA, and RNA. The known atomic composition of these molecules, together with various experimental observations and physical principles, can be used to generate computational models and simulations that reflect their natural existence.

Our research is focused on advancing molecular modeling and simulations as a complement to experimental biological research. Detailed simulations require considerable computing power, but improvements in hardware and computational methods are increasingly expanding what can be studied. Continued progress will also require new and improved simulation approaches. Although our work is currently conceptual, future applications could allow researchers to investigate molecular behavior, test hypotheses, and explore promising therapeutic strategies in a virtual environment. In this way, modeling and simulations may help make biomedical research more focused, efficient, and informative.