Molecular Modeling and Simulation of Complex Molecules | AIChE

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Molecular Modeling and Simulation of Complex Molecules

Chair(s)

Santiso, E. E., Massachusetts Institute of Technology

Co-chair(s)

Ismail, A. E., Sandia National Laboratories

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

8:30 AM
(735a) Silica-Based Janus Nanoparticles at the Water-Decane Interface: Evidence of Emergent Behavior From Equilibrium Molecular Dynamics Simulations and Experimental Observations
8:55 AM
(735b) On the Molecular Origin of Cellulose Recalcitrance
9:20 AM
(735c) Spontaneous Crystallization and Rotation-Translation Decoupling in Model Bitumen Systems
9:45 AM
(735d) Towards Quantitative Simulations for Biomolecular Engineering: Large Scale Free Energy and Potential of Mean Force Calculations
10:10 AM
(735e) A New Coarse-Grained Model of Chromosome Organization
10:35 AM
(735f) Fluctuation Force On a Tethered DNA Chain

Topics 

Thermodynamics

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Pricing

Individuals

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

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