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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
Colón, Y.
Co-Chairs
Bai, P.
Sharma, A.
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.