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
J. Ilja Siepmann, Zhengyuan Shen, Ke Luo, Daoyuan Li, Mahesh Mahanthappa, Timothy P. Lodge

03:45 PM

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

04:00 PM

(192c) Effect of Zwitterionic Molecules on Solvation and Transport of Sodium and Potassium Cations in Ethylene Oxide-Based Electrolytes
Manh Tien Nguyen, Qing Shao

04:30 PM

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

04:45 PM

(192f) Molecular Models to Assess Barrier Properties of Bacterial Cell Walls
Rakesh Vaiwala, Pradyumn Sharma, Ganapathy Ayappa

05:00 PM

(192g) Combined Molecular Dynamics and Neural Network for Predicting Lanthanide Selective Binding Activity of Lbt Peptides
Yiming Wang, Dr. Kathleen J. Stebe, Ravi Radhakrishnan

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
Fabian Byléhn, Cintia Menéndez, Gustavo Perez Lemus, Walter Alvarado, Juan De Pablo

05:30 PM

(192i) Free Energy Landscapes for Elucidating the Structural Consequences of Exon-20 Mutations on the ErbB Family of Protein Kinases
Chang Woon Jang, Ashwin Ravichandran, Mohit Mehta, Daniel J. Kozuch, John W. Lawson

05:45 PM

(192j) Computational and Fourier-Transform Infrared Spectroscopy Study of Chemical Composition and Its Effect on Asphalt Aging
Emmy Huang, Fazlur Rahman, Sagar Ghos, Musharraf Zaman, Edgar A. O'Rear, Liangliang Huang