2022 Annual Meeting

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

Chairs

Muhich, C., Arizona State University
Agrawal, M., Brown University

Co-Chairs

Arturo, S. G., The Dow Chemical Company
Mukhopadhyay, S., The Dow Chemical Company
Browning, A., Schrodinger, Inc.

Presentations

08:00 AM

(585a) Structure Enumeration Algorithm for Silicone Mq-Resins
Arturo, S. G., Bekemeier, T. D., Eldred, D., Gao, W., Wade, J. H., Zhang, T.

08:50 AM

(585c) Force Fields for the Prediction of Transport Properties of Lubricants at Extreme Conditions
Schmitt, S., Stephan, S., Hasse, H.

09:10 AM

(585d) Understanding Electronic Properties of 1-n-Alkyl-3-Methylimidazolium Chloride Ionic Liquids with Iron Porphyrin
Das, S. K., Shah, J.

09:30 AM

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

09:50 AM

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

10:10 AM

(585g) Indacenodinaphthothiophene Isomers with Polyradical Character
Sabuj, M. A., Huda, M. M., Saha, C., Rai, N.