Greg Voth, a professor at the University of Chicagos department of chemistry, presented Overcoming the Multiscale Challenge for Biomolecular Systems on his findings in protein modeling during the UW department of chemistrys Borden Endowed Lecture on Feb. 28.
The Weston and Sheila Borden Endowed Lecture, which sponsors annual presentations by theoretical chemistry researchers, is one of five lectures supported by the departments endowed funds.
Voth, whose work focuses on computer simulations of biomolecules, has an extensive history with the biological applications of computation.
I started years ago, in college, and was fascinated by science, and especially theoretical science, Voth said. Somewhere, as I went through graduate school, computers became more and more powerful and available. And so you could kind of see the blending of scientific concepts with computation I realized these biological questions are really fascinating, and very challenging.
Voths lecture focused specifically on multiscale theory: the challenge of modeling intricate systems efficiently and accurately. His lab has completed this through ultra-coarse-grained (UCG) modeling systems that can interpret complicated biomolecular interactions while maintaining low resolution.
I do computer simulations, and we're very interested in dealing with very complex systems, usually ones involving biology, Voth said. The difficulty of using straightforward computer simulations to get at that [is that] they're very big; they take a long time to evolve These systems of interest [have] way too many atoms, so we have to develop special methods. And these are called multiscale methods theyre ways of dealing with this complexity.
Protein modeling innovations are especially important in understanding how biomolecules work. By modeling the human immunodeficiency virus (HIV) capsid, Voth hopes there will be advancements in understanding the virus.
In the specific case of HIV, we've discovered how a key part of the virus assembles, Voth said. [A virus] replicates in your infected cells and reassembles, and it goes and attacks another cell [If] we can understand key aspects of that, [we can] potentially find weaknesses that could be drug targets for therapeutics.
UCG modeling has also pushed the limitations of computational technology. Beth Fawcett, a masters student in chemistry at UW, remarked on the significance of the seminar.
I've worked in data science for five years, so it was really cool to see [this lecture], Fawcett said. After watching this talk, it seems like there's still going to be computational challenges, even though there's been a lot of advancements [in modeling proteins]. Theres been a wall for the number of computations you can do with traditional computing, so it was really cool to see that they were able to leverage what is currently available to get the HIV capsid model.
More information about the Voth groups research can be found here.
Reach contributing writer Amiya McLean at news@daily.com. X: @amiyamcllean
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Greg Voth delivers Borden Endowed Lecture in theoretical chemistry - Dailyuw
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