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DTSTAMP:20250822T115806Z
LOCATION:Room 6.0D13
DTSTART;TZID=Europe/Stockholm:20250616T112000
DTEND;TZID=Europe/Stockholm:20250616T115000
UID:submissions.pasc-conference.org_PASC25_sess137_msa277@linklings.com
SUMMARY:Computational modeling of protein structures: Quantifying the effe
 ct of mutations on protein structures
DESCRIPTION:Zhuoyi Liu, Alex Calabrese, and Corey O'Hern (Yale University)
 \n\nPoint mutations in the protein sequences are known to have potential t
 o alter the protein’s native fold, stability, and functions, and may resul
 t in observable disease phenotypes. Currently, there are over 200,000 expe
 rimental protein structures deposited in the Protein Data Bank, enabling t
 he training of deep learning models for structure prediction. However, the
 se models often fail to accurately predict the structural effects of mutat
 ions. As a result, we lack a quantitative understanding of the effect of m
 utations on protein structures. Here, we curate a dataset of x-ray crystal
  structure duplicates and their corresponding single-point mutant structur
 es, creating opportunities to leverage high-performance computing for larg
 e-scale analysis and the training of predictive models. We quantify the lo
 cal structural deformation per residue between wildtype-mutant pairs and c
 ompare them to the baseline within wildtype duplicates. Our analysis shows
  that on average, the magnitude of structural perturbation decreases as th
 e sequence and spatial distance from the mutation site increase. We aim to
  illustrate the key physical features that determine the mutational impact
  and develop predictive models using data-driven approach in future studie
 s. These results could advance our understanding of genetic diseases and s
 upport the development of structure-based drug discovery and therapeutic d
 esign.\n\nDomain: Chemistry and Materials, Climate, Weather, and Earth Sci
 ences, Life Sciences, Physics, Computational Methods and Applied Mathemati
 cs\n\nSession Chair: Michael Kirby (Colorado State University)\n\n
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