816 Forum Plenary: Computational Molecular Science and Engineering Forum Part 1 (Invited Talks)

Thursday, November 19, 2020: 9:00 AM - 10:00 AM
Computational Molecular Science and Engineering Forum (21) (vFairs Auditorium)

Description:
Session celebrating the winner of the CoMSEF Impact Award and CoMSEF Young Investigator Award. [Invited talks only]

Sponsor:
Computational Molecular Science and Engineering Forum
Chair:
Jim Pfaendtner Email: jpfaendt@uw.edu
Co-Chair:
Jeffrey Errington Email: jerring@buffalo.edu


9:00 AM
(536c) Spontaneous Drying of Non-Polar Deep-Cavity Cavitand Pockets in Aqueous Solution
Henry Ashbaugh


9:15 AM
(536b) On Methods for Computing Free Energy Differences and Barriers in Soft Materials Undergoing Ordering Transitions
Fernando Escobedo


9:30 AM
(536e) ATESA: An Automated Aimless Shooting Workflow
Heather Mayes and Tucker Burgin


9:45 AM
(536f) Theory and application of graph neural networks for molecular modeling
Geemi Wellawatte, Ziyue Yang and Andrew White
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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