Onufriev LabVirginia Tech
Computational Biology and Biophysics(broadly defined)
We develop and use theoretical approaches and computational methods to study structure and function of biomolecules across scales, from water and DNA to the 3D organization of the entire genome. We also create algorithms—including AI-based methods—for computational drug design. Our ultimate goal is fundamental understanding—and using that understanding to confront some of biology’s hardest problems, including aging and cancer.
Preference for simple, robust models that explain complex behavior
Research Philosophy
My philosophy is that among the multitude of models of a complex system that one can build, only the very simple, robust solutions may have a chance to represent reality. Complex solutions with tens of fitting parameters may sometimes be of great practical use, but often misrepresent reality (the geocentric model of the Universe is one such example). The same philosophy applies to computational methods we develop: simple, robust solutions are preferred. As with any theoretical work, close contact with experimental groups is essential.
Following the science: read the Virginia Tech interview ↗
Current focus
Research at the interface of Computer Science, Biology, Physics and Chemistry
Computational methods, including Machine Learning, for drug discovery and molecular simulations
Fast, accurate algorithms for atomistic biomolecular simulation and the design of new therapeutics.
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3D genome organization
Structure–function connections in the genome, with current interests in ageing and cancer.
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Mathematical entomology
Finding simple mathematical patterns in complex insect behavior.
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