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Publications
Proceedings
2022 Annual Meeting
Engineering Sciences and Fundamentals
Molecular Simulation and Modeling of Complex Molecules
2022 Annual Meeting
Session: Molecular Simulation and Modeling of Complex Molecules
Chair
Yamil Colón
Co-Chairs
Peng Bai
Abhishek Sharma
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