2022 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation for Polymers and Biological Systems

Chairs

Christopher Muhich, Arizona State University
Mayank Agrawal, Brown University

Co-Chairs

Steven G. Arturo, The Dow Chemical Company
Sukrit Mukhopadhyay, The Dow Chemical Company
Andrea Browning, Schrodinger, Inc.

Presentations

08:00 AM

(585a) Structure Enumeration Algorithm for Silicone Mq-Resins
Steven G. Arturo, Thomas D. Bekemeier, Don Eldred, Wei Gao, James H. Wade, Tianlan Zhang

08:50 AM

(585c) Force Fields for the Prediction of Transport Properties of Lubricants at Extreme Conditions
Sebastian Schmitt, Simon Stephan, Hans Hasse

09:10 AM

(585d) Understanding Electronic Properties of 1-n-Alkyl-3-Methylimidazolium Chloride Ionic Liquids with Iron Porphyrin
Sudip Kumar Das, Jindal Shah

09:30 AM

(585e) Applying Deep Learning to Accelerate Molecular Dynamics Simulation-Based Structural Properties Prediction for Biomolecules.
Pin-Kuang Lai

09:50 AM

(585f) Comparison of Dissociation Kinetics and Mechanism of Classical and Non-Classical Cannabinoids from Cannabinoid Receptors
Soumajit Dutta, Diwakar Shukla

10:10 AM

(585g) Indacenodinaphthothiophene Isomers with Polyradical Character
Md Abdus Sabuj, Md Masrul Huda, Chinmoy Saha, Neeraj Rai