Dr. Jakub Kostal Seminar - April 8th
About this Event
Dr. Jakub Kostal will be holding an online zoom seminar titled ”In silico chemical design: A Pythonic quest for the holy grail of a safe chemical” on Friday, March 4th at 3:30 PM via Zoom.
Abstract:
Rational design of chemicals with tunable degradation properties, high efficacy and minimal toxicity is
among the grand challenges of green chemistry. While computational modeling has gained traction in
predictive toxicology, current methods lack the necessary multifaceted approach and design-vectoring tools
needed for systems-based chemical development. To that end, our group has proposed a tiered computational
framework, which integrates energetics of molecular interactions with property-based predictions and
substructural modeling to alleviate pain points associated with existing tools. A Cross-tier data generation
effectively expands models’ applicability domains, while combination of quantum-mechanical computations
and molecular simulations to derive mechanistically-relevant physicochemical properties leads to both robust
and fast tools. Assuming prior mechanistic knowledge, our method can be applied to any endpoint to gauge
chemical behavior and guide design of better-performing analogs. Here, we showcase the architecture of our
methodology, and its application to the design of safer pesticides and the development of benign ionic liquids
used in lignocellulosic-biomass deconstruction.
Jakub Kostal is an Assistant Professor of Chemistry at the George Washington University, where his
group develops computational methods for the design of safer and efficacious chemicals. At GWU, Prof.
Kostal co-directs the MS Program in Environmental and Green Chemistry, which trains chemists in predictive
toxicology, safer chemical and process design. Dr. Kostal is also co-founder and principal of ToxFix, which has
served the pharmaceutical and biotech industry for over 8 years in reducing animal testing using proprietary
in silico predictive tools. He holds PhD from Yale University (PhD '12) under the supervision of Bill Jorgensen
in Theoretical and Biophysical Chemistry and a BA in Chemistry and Biochemistry from Middlebury College
(BA '06). Prior to joining GWU, Dr. Kostal completed postdoctoral work with Paul Anastas and Julie
Zimmerman at Sustainability A to Z. He is the recipient of the NSF CAREER Award and the PhRMA
Foundation Research Award.
Your attendance is greatly appreciated!
Thank you and have a great day!
Event Details
Dial-In Information
Zoom Details:
Topic: Departmental Seminar: Dr. Jakub Kostal, George Washington University
Time: Apr 8, 2022 03:30 PM Eastern Time (US and Canada)
Join Zoom Meeting
https://miami.zoom.us/j/91539179440?pwd=aHlGZWJvVncreDBNM2lFNlRQekxVdz09
Meeting ID: 915 3917 9440
Passcode: 220510
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+16465588656,,915389179440 US (New York)
