2021 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation III

Chair

Phillip Westmoreland, North Carolina State University

Co-Chairs

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

Presentations

12:30 PM

(186i) Predicting Catalytic Activity of Heteropoly Acid Using Machine Learning Model with Small Dataset
M. Ali Haider, Jayendran Iyer, Tuhin Suvra Khan

12:50 PM

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

01:30 PM

(442e) Theoretical Investigations of Air Separation Using Cobalt-Containing Complexes and Solvents
Wei Shi, Robert Thompson, Nicholas Siefert, Kevin P. Resnik, David Hopkinson

01:50 PM

(775a) Investigating the Role of Lewis Acid-Base Interactions in Halide Perovskite Solutions
Oluwaseun Romiluyi, Paulette Clancy, Yannick Eatmon

02:10 PM

(442g) Predicting Interactions of A? and the NMDA Receptor Using Molecular Docking and Simulations
Georges Belfort, Christian Wesselborg, Sweta Vangaveti

02:30 PM

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

02:50 PM

(264f) Engineering Novel Proteins for the Sustainable Extraction of Rare-Earth Metals
Kevin Hinkle, Rajiv Berry, Zachary E. Reinert, Chia-Suei Hung, Carter Arbogast