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William Thompson, former undergrad researcher, won an NSF graduate fellowship

William Thompson, who did research in the Salsbury group for a couple years, wrote his honors thesis based on his work, and co-authored two manuscripts, has been awarded an NSF graduate fellowship. 

Good work William! He did change fields after graduation from computational biophysics to particle physics, but that shows the generality of a physics BS.

 

 

New article: MutSa, allostery in response to ligand binding, and machine learning.

First, I have been very bad about posting news. It has been a productive half year in the Salsbury Group.

However, I will break the drought of news, by announcing our latest accepted manuscript in Frontiers in Physics, "MutSα’s Multi-Domain Allosteric Response to Three DNA Damage Types Revealed by Machine Learning." 

This article focuses on how the DNA complex, MutSalpha, responds differently when bound to DNA crosslinked by cisplatin, i.e., 1-2 cross-linking, carboplatin, more 1-3 cross-linking, and with DNA with an FDU-substitution. We have published on these on the past, except FDU, but there were GPU-enabled simulations an order of magnitude longer than before, and we used machine learning techniques to examine hydrogen bonds and to do unbiased clustering to really examine the conformational effects of binding these different damaged DNAs with minimal user bias. The selection of interface hydrogen bonds was motivated by previous work. Overall, using these machine learning on these long-scale simulations really cleanly identified different conformational responses and the hydrogen bonds associated with them, even though the changes were often non-local. 

I might write a more detailed summary, but I am quite happy with this article, and you can read it here.

 

PS provisional article, pre-proof, so some typos/minor corrections are being made.

 

Just accepted MD Zn-F10 article in the Journal of Physical Chemistry B

Ryan Melvin just had his second article, "All-Atom MD Reveals Mechanism of Zinc Complexation with Therapeutic F10" accepted for publication in the Journal of Physical Chemistry B. 

It's part of a collaboration with Bill Gmeiner in Cancer Biology focusing on understanding and hopefully one day improving on F10-based therapies. Also part of an interest that our group has had in zinc off and on since Dr. Salsbury was a post-doc.