2022 Annual Meeting

Session: Molecular Simulation and Modeling of Complex Molecules

Chair

Co-Chairs

Presentations

03:30 PM

(192a) Stabilizing Network Phases By Blending of LAM and Cyl Forming High-? Block Oligomers
Siepmann, J. I., Shen, Z., Luo, K., Li, D., Mahanthappa, M., Lodge, T. P.

03:45 PM

(192b) Effect of Chain Dynamics on the Free Volume Elements of Glassy Polymers from Atomistic Molecular Dynamics Simulations
Al Otmi, M., Sampath, J.

04:00 PM

(192c) Effect of Zwitterionic Molecules on Solvation and Transport of Sodium and Potassium Cations in Ethylene Oxide-Based Electrolytes
Nguyen, M. T., Shao, Q.

04:30 PM

(192e) Shapes and Thermodynamics of Membranes with Boundaries
Swan, J. W., Silmore, K. S.

04:45 PM

(192f) Molecular Models to Assess Barrier Properties of Bacterial Cell Walls
Vaiwala, R., Sharma, P., Ayappa, G.

05:00 PM

(192g) Combined Molecular Dynamics and Neural Network for Predicting Lanthanide Selective Binding Activity of Lbt Peptides
Wang, Y., Stebe, D. K. J., Radhakrishnan, R.

05:15 PM

(192h) Toward Wide-Spectrum Antivirals Against Coronaviruses: Modeling the Binding Mechanisms of Repurposed Drugs to the Sars-Cov-2 RNA-Dependent RNA Polymerase
Byléhn, F., Menéndez, C., Perez Lemus, G., Alvarado, W., De Pablo, J.

05:30 PM

(192i) Free Energy Landscapes for Elucidating the Structural Consequences of Exon-20 Mutations on the ErbB Family of Protein Kinases
Jang, C. W., Ravichandran, A., Mehta, M., Kozuch, D. J., Lawson, J. W.

05:45 PM

(192j) Computational and Fourier-Transform Infrared Spectroscopy Study of Chemical Composition and Its Effect on Asphalt Aging
Huang, E., Rahman, F., Ghos, S., Zaman, M., O'Rear, E. A. III, Huang, L.