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Leveraging Simulations in Therapeutics and Diagnostics

Thursday, November 12, 2020

11:00 am - 12:00 pm


About the Event:


We are exploiting the computational framework here at the RCDC and on Microsoft Azure to screen and evaluate candidate drug leads. This has led to compounds that are vaccine adjuvants in the fight against Chagas disease, use MRI diagnostic tools to link a contrast agent doped liposome to atherosclerotic plaques, inhibit SYK integrin binding, and uncover mechanisms in Cholera. We deploy tools like FIREFLY, GROMACS, LAMMPS, AUTODOCK, and PySpark to investigate the binding and dynamics of protein/molecule complexes and now have applied these tools in the fight against COVID-19.


Speaker Bios:

John Craft was a senior engineer and ascent Guidance, Navigation, and Control technical chairman for NASA for 14 years. He redesigned the Space Shuttle control law for the launch of the Chandra X-ray Telescope, led a team for orbiter upgrades and performance enhancements implemented in OI-26, and helped develop flight software for Space Launch Initiative and the X38 spacecraft. He now investigates protein structures through NMR and computational modeling.


Elizabeth Merlinsky is a third-year premedical student at the University of Houston majoring in Spanish and minoring in Biology. As a member of the Honors College, she has been participating in research since her sophomore year of college and a member of JAMP (Joint Admissions Medical Program). She shows great interest in drug discovery for inflammatory and cardiovascular diseases.


Ashley Cruz is a senior majoring in Biology. Her professional goal is to become a physician assistant specialized in Neurology. She has volunteered in numerous situations; including Syrian refugee camps in Jordan, as a University of Houston Bonner Leader and as a Spanish translator at the San Jose Clinic, Houston, Texas.



Online streaming
Martin Huarte EspinosaAssociate Director, HPE Data Science Institute