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X-WR-CALNAME:Dr. Jakub Kostal Seminar - April 8th
X-WR-TIMEZONE:Eastern Time (US & Canada)
BEGIN:VEVENT
DTSTAMP:20260713T160512Z
UID:tag:localist.com\,2008:EventInstance_39632016842697
DTSTART:20220408T193000Z
DTEND:20220408T203000Z
DESCRIPTION:Dr. Jakub Kostal will be holding an online zoom seminar titled 
 ”In silico chemical design: A Pythonic quest for the holy grail of a saf
 e chemical” on Friday\, March 4th at 3:30 PM via Zoom.\n\n \n\nAbstract:
  \n\nRational design of chemicals with tunable degradation properties\, hi
 gh efficacy and minimal toxicity is\namong the grand challenges of green c
 hemistry. While computational modeling has gained traction in\npredictive 
 toxicology\, current methods lack the necessary multifaceted approach and 
 design-vectoring tools\nneeded for systems-based chemical development. To 
 that end\, our group has proposed a tiered computational\nframework\, whic
 h integrates energetics of molecular interactions with property-based pred
 ictions and\nsubstructural modeling to alleviate pain points associated wi
 th existing tools. A Cross-tier data generation\neffectively expands model
 s’ applicability domains\, while combination of quantum-mechanical compu
 tations\nand molecular simulations to derive mechanistically-relevant phys
 icochemical properties leads to both robust\nand fast tools. Assuming prio
 r mechanistic knowledge\, our method can be applied to any endpoint to gau
 ge\nchemical behavior and guide design of better-performing analogs. Here\
 , we showcase the architecture of our\nmethodology\, and its application t
 o the design of safer pesticides and the development of benign ionic liqui
 ds\nused in lignocellulosic-biomass deconstruction.\n\n \n\nJakub Kostal i
 s an Assistant Professor of Chemistry at the George Washington University\
 , where his\ngroup develops computational methods for the design of safer 
 and efficacious chemicals. At GWU\, Prof.\nKostal co-directs the MS Progra
 m in Environmental and Green Chemistry\, which trains chemists in predicti
 ve\ntoxicology\, safer chemical and process design. Dr. Kostal is also co-
 founder and principal of ToxFix\, which has\nserved the pharmaceutical and
  biotech industry for over 8 years in reducing animal testing using propri
 etary\nin silico predictive tools. He holds PhD from Yale University (PhD 
 '12) under the supervision of Bill Jorgensen\nin Theoretical and Biophysic
 al Chemistry and a BA in Chemistry and Biochemistry from Middlebury Colleg
 e\n(BA '06). Prior to joining GWU\, Dr. Kostal completed postdoctoral work
  with Paul Anastas and Julie\nZimmerman at Sustainability A to Z. He is th
 e recipient of the NSF CAREER Award and the PhRMA\nFoundation Research Awa
 rd.\n\n \n\nYour attendance is greatly appreciated!\n\nThank you and have 
 a great day!
LOCATION:
SUMMARY:Dr. Jakub Kostal Seminar - April 8th
URL;VALUE=URI:https://events.miami.edu/event/dr_jakub_kostal_seminar_-_apri
 l_8th
CATEGORIES:Virtual
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