Molecular Simulation and Modeling of Complex Molecules | AIChE

Other Sites & Tools

Technical Groups

Molecular Simulation and Modeling of Complex Molecules

Chair(s)

Co-chair(s)

We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Presentations

3:30 PM
(192a) Stabilizing Network Phases By Blending of LAM and Cyl Forming High-? Block Oligomers
3:45 PM
(192b) Effect of Chain Dynamics on the Free Volume Elements of Glassy Polymers from Atomistic Molecular Dynamics Simulations
4:00 PM
(192c) Effect of Zwitterionic Molecules on Solvation and Transport of Sodium and Potassium Cations in Ethylene Oxide-Based Electrolytes
4:15 PM
Break
4:30 PM
(192e) Shapes and Thermodynamics of Membranes with Boundaries
4:45 PM
(192f) Molecular Models to Assess Barrier Properties of Bacterial Cell Walls
5:00 PM
(192g) Combined Molecular Dynamics and Neural Network for Predicting Lanthanide Selective Binding Activity of Lbt Peptides
5:15 PM
(192h) Toward Wide-Spectrum Antivirals Against Coronaviruses: Modeling the Binding Mechanisms of Repurposed Drugs to the Sars-Cov-2 RNA-Dependent RNA Polymerase
5:30 PM
(192i) Free Energy Landscapes for Elucidating the Structural Consequences of Exon-20 Mutations on the ErbB Family of Protein Kinases
5:45 PM
(192j) Computational and Fourier-Transform Infrared Spectroscopy Study of Chemical Composition and Its Effect on Asphalt Aging

Topics 

Computational Molecular Engineering
Thermodynamics

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links