2021 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation I

Chair

Co-Chairs

Phillip Westmoreland, North Carolina State University
Andrea Browning, Schrodinger, Inc.
Steven G. Arturo, The Dow Chemical Company

Presentations

08:00 AM

(442a) Simulating the Glass Transition of Steam Cracked Tar
Jonathan Saathoff

08:20 AM

(442b) Multiscale Modeling and Characterization of Radical-Initiated Modification of Molten Polyolefins
Weizhong Zou, Amber Tupper, Nathan Rebello, Duminda Ranasinghe, William Green, Bradley Olsen, Christopher Couch

09:30 AM

(442f) Combating COVID-19 Using High Resolution Computational Protein Docking with Natural Drug Products
Zirui Wang, Daniel Woldring, Theodore Belecciu, Michael Bachmann

10:00 AM

(442h) The Influence of Glycosylation on the Binding of Sars-Cov-2 Spike
Roland Faller, Karen A. McDonald, Somen Nandi, Priya Shah, Bradley Harris, Yihan Huang, Shiaki Minami

10:15 AM

(442i) Investigation of Finite-Size Effects of Rutile Titanium Dioxide Clusters
Sushree Jagriti Sahoo, Andrew Medford, Phanish Suryanarayana