2021 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation III

Chair

Westmoreland, P., North Carolina State University

Co-Chairs

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

Presentations

12:30 PM

(186i) Predicting Catalytic Activity of Heteropoly Acid Using Machine Learning Model with Small Dataset
Haider, M. A., Iyer, J., Khan, T. S.

12:50 PM

(264c) First-Principles Insights into Thermal Degradation Mechanisms of Aqueous 2-Amino-2-Methyl-1-Propanol (AMP) for CO2 Capture
Yoon, B., Hwang, G.

01:30 PM

(442e) Theoretical Investigations of Air Separation Using Cobalt-Containing Complexes and Solvents
Shi, W., Thompson, R., Siefert, N., Resnik, K. P., Hopkinson, D.

01:50 PM

(775a) Investigating the Role of Lewis Acid-Base Interactions in Halide Perovskite Solutions
Romiluyi, O., Clancy, P., Eatmon, Y.

02:10 PM

(442g) Predicting Interactions of A? and the NMDA Receptor Using Molecular Docking and Simulations
Belfort, G., Wesselborg, C., Vangaveti, S.

02:30 PM

(594b) Mixed-Surfactant Adsorption on Single-Walled Carbon Nanotubes: Insights from Molecular Simulations
Hinkle, K., Mitcheltree, K.

02:50 PM

(264f) Engineering Novel Proteins for the Sustainable Extraction of Rare-Earth Metals
Hinkle, K., Berry, R., Reinert, Z. E., Hung, C. S., Arbogast, C.